methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C19H20BrN5O2 — CID 126754435

IUPACmethyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1cn(C(C)C)nn1
InChIInChI=1S/C19H20BrN5O2/c1-11(2)24-10-17(22-23-24)14-8-15(14)18-16(19(26)27-3)9-21-25(18)13-6-4-5-12(20)7-13/h4-7,9-11,14-15H,8H2,1-3H3
InChIKeyMTIBOXUJYAZAFU-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.86
Rot. Bonds5

About methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754435) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID126754435
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Namemethyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1cn(C(C)C)nn1
InChIInChI=1S/C19H20BrN5O2/c1-11(2)24-10-17(22-23-24)14-8-15(14)18-16(19(26)27-3)9-21-25(18)13-6-4-5-12(20)7-13/h4-7,9-11,14-15H,8H2,1-3H3
InChIKeyMTIBOXUJYAZAFU-UHFFFAOYSA-N
XLogP3.86
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158106655
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
CID 126754366
methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
CID 126754299
[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
CID 162059619
methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158154832
methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749380
ethyl 1-[3-(3-hydrazinylphenyl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 139351705
1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754201
methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 146432958
methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 157468717
2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754753

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126754435) is methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1cn(C(C)C)nn1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is MTIBOXUJYAZAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-11(2)24-10-17(22-23-24)14-8-15(14)18-16(19(26)27-3)9-21-25(18)13-6-4-5-12(20)7-13/h4-7,9-11,14-15H,8H2,1-3H3.
What are the key properties of methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 430.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).