methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride

C77H76ClF9N12O10 — CID 157182883

IUPACmethyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc(C2(N)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)c3c(C)nn4c3N(Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1.Cc1nn2c(c1C(=O)NC1(c3ccc(C(=O)O)cc3)CC1)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cl
InChIInChI=1S/C26H25F3N4O3.C25H23F3N4O3.C15H14F3N3O2.C11H13NO2.ClH/c1-16-21(22(34)30-25(11-12-25)19-9-5-18(6-10-19)24(35)36-2)23-32(13-14-33(23)31-16)15-17-3-7-20(8-4-17)26(27,28)29;1-15-20(21(33)29-24(10-11-24)18-8-4-17(5-9-18)23(34)35)22-31(12-13-32(22)30-15)14-16-2-6-19(7-3-16)25(26,27)28;1-9-12(14(22)23)13-20(6-7-21(13)19-9)8-10-2-4-11(5-3-10)15(16,17)18;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;/h3-10H,11-15H2,1-2H3,(H,30,34);2-9H,10-14H2,1H3,(H,29,33)(H,34,35);2-5H,6-8H2,1H3,(H,22,23);2-5H,6-7,12H2,1H3;1H
InChIKeyPCKCOSWIKNOMBI-UHFFFAOYSA-N
MW1535.96 g/mol
LogP13.56
Rot. Bonds17

About methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride

methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride (PubChem CID 157182883) has the molecular formula C77H76ClF9N12O10 and a molecular weight of 1535.96 g/mol. Its IUPAC name is methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
PubChem CID157182883
Molecular FormulaC77H76ClF9N12O10
Molecular Weight1535.96 g/mol
Exact Mass1534.54
IUPAC Namemethyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc(C2(N)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)c3c(C)nn4c3N(Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1.Cc1nn2c(c1C(=O)NC1(c3ccc(C(=O)O)cc3)CC1)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cl
InChIInChI=1S/C26H25F3N4O3.C25H23F3N4O3.C15H14F3N3O2.C11H13NO2.ClH/c1-16-21(22(34)30-25(11-12-25)19-9-5-18(6-10-19)24(35)36-2)23-32(13-14-33(23)31-16)15-17-3-7-20(8-4-17)26(27,28)29;1-15-20(21(33)29-24(10-11-24)18-8-4-17(5-9-18)23(34)35)22-31(12-13-32(22)30-15)14-16-2-6-19(7-3-16)25(26,27)28;1-9-12(14(22)23)13-20(6-7-21(13)19-9)8-10-2-4-11(5-3-10)15(16,17)18;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;/h3-10H,11-15H2,1-2H3,(H,30,34);2-9H,10-14H2,1H3,(H,29,33)(H,34,35);2-5H,6-8H2,1H3,(H,22,23);2-5H,6-7,12H2,1H3;1H
InChIKeyPCKCOSWIKNOMBI-UHFFFAOYSA-N
XLogP13.56
TPSA274.60 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms109
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.96
LogP ≤ 513.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The IUPAC name of methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride (CID 157182883) is methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride.
What is the SMILES notation for methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The canonical SMILES for methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride is COC(=O)c1ccc(C2(N)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)c3c(C)nn4c3N(Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1.Cc1nn2c(c1C(=O)NC1(c3ccc(C(=O)O)cc3)CC1)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cl.
What is the InChIKey of methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The InChIKey is PCKCOSWIKNOMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3.C25H23F3N4O3.C15H14F3N3O2.C11H13NO2.ClH/c1-16-21(22(34)30-25(11-12-25)19-9-5-18(6-10-19)24(35)36-2)23-32(13-14-33(23)31-16)15-17-3-7-20(8-4-17)26(27,28)29;1-15-20(21(33)29-24(10-11-24)18-8-4-17(5-9-18)23(34)35)22-31(12-13-32(22)30-15)14-16-2-6-19(7-3-16)25(26,27)28;1-9-12(14(22)23)13-20(6-7-21(13)19-9)8-10-2-4-11(5-3-10)15(16,17)18;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;/h3-10H,11-15H2,1-2H3,(H,30,34);2-9H,10-14H2,1H3,(H,29,33)(H,34,35);2-5H,6-8H2,1H3,(H,22,23);2-5H,6-7,12H2,1H3;1H.
What are the key properties of methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride has a molecular weight of 1535.96 g/mol, XLogP of 13.56, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-aminocyclopropyl)benzoate;methyl 4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate;4-[1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoic acid;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 157182883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).