4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate

C44H52N6O9 — CID 165100419

IUPAC4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate
SMILESCOC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.NC1(c2ccc(C(=O)O)cc2)CC1.O=C=O
InChIInChI=1S/C22H28N4O3.C11H13NO2.C10H11NO2.CO2/c1-15-5-7-16(8-6-15)22(9-10-22)24-19(27)17-13-23-26-12-11-25(14-18(17)26)20(28)29-21(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;11-10(5-6-10)8-3-1-7(2-4-8)9(12)13;2-1-3/h5-8,13H,9-12,14H2,1-4H3,(H,24,27);2-5H,6-7,12H2,1H3;1-4H,5-6,11H2,(H,12,13);
InChIKeyYFOWBKDDVBNLPW-UHFFFAOYSA-N
MW808.93 g/mol
LogP5.53
Rot. Bonds7

About 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate

4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate (PubChem CID 165100419) has the molecular formula C44H52N6O9 and a molecular weight of 808.93 g/mol. Its IUPAC name is 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate.

Molecular Properties

Compound Name4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate
PubChem CID165100419
Molecular FormulaC44H52N6O9
Molecular Weight808.93 g/mol
Exact Mass808.38
IUPAC Name4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate
SMILESCOC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.NC1(c2ccc(C(=O)O)cc2)CC1.O=C=O
InChIInChI=1S/C22H28N4O3.C11H13NO2.C10H11NO2.CO2/c1-15-5-7-16(8-6-15)22(9-10-22)24-19(27)17-13-23-26-12-11-25(14-18(17)26)20(28)29-21(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;11-10(5-6-10)8-3-1-7(2-4-8)9(12)13;2-1-3/h5-8,13H,9-12,14H2,1-4H3,(H,24,27);2-5H,6-7,12H2,1H3;1-4H,5-6,11H2,(H,12,13);
InChIKeyYFOWBKDDVBNLPW-UHFFFAOYSA-N
XLogP5.53
TPSA226.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate with MolForge

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Related Compounds

Methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
CID 143451574
Methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate
CID 143451596
4-[1-[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid
CID 143451675
Methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate
CID 143451688
Methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate
CID 143451741
4-[1-[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid
CID 143451969
4-[1-[3-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid
CID 143451995
Methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
CID 143452112
4-[1-[[5-(4-chloro-6-fluoro-5,6-dihydro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
CID 155260055
4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 165094491
Methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate
CID 16660497
4-[1-[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane
CID 143451674

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?
The IUPAC name of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate (CID 165100419) is 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate.
What is the SMILES notation for 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?
The canonical SMILES for 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate is COC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.NC1(c2ccc(C(=O)O)cc2)CC1.O=C=O.
What is the InChIKey of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?
The InChIKey is YFOWBKDDVBNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C11H13NO2.C10H11NO2.CO2/c1-15-5-7-16(8-6-15)22(9-10-22)24-19(27)17-13-23-26-12-11-25(14-18(17)26)20(28)29-21(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;11-10(5-6-10)8-3-1-7(2-4-8)9(12)13;2-1-3/h5-8,13H,9-12,14H2,1-4H3,(H,24,27);2-5H,6-7,12H2,1H3;1-4H,5-6,11H2,(H,12,13);.
What are the key properties of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?
4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate has a molecular weight of 808.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate is sourced from PubChem (CID 165100419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).