1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H29N3O4 — CID 70819224

IUPAC1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(c1ccccc1)C1CC1
InChIInChI=1S/C31H29N3O4/c1-34-28(33-30(37)38-27(24-11-12-24)23-5-3-2-4-6-23)26(19-32-34)22-9-7-20(8-10-22)21-13-15-25(16-14-21)31(17-18-31)29(35)36/h2-10,13-16,19,24,27H,11-12,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyBYMSAUIWSGUWRV-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.57
Rot. Bonds8

About 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 70819224) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID70819224
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(c1ccccc1)C1CC1
InChIInChI=1S/C31H29N3O4/c1-34-28(33-30(37)38-27(24-11-12-24)23-5-3-2-4-6-23)26(19-32-34)22-9-7-20(8-10-22)21-13-15-25(16-14-21)31(17-18-31)29(35)36/h2-10,13-16,19,24,27H,11-12,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyBYMSAUIWSGUWRV-UHFFFAOYSA-N
XLogP6.57
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66553162
1-[4-[4-[1-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819309
{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-biphenyl-4-yl}-acetic acid
CID 70819507
1-{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 70856266
1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71452130
1-(4'-(5-((1-(4-fluorophenyl)ethoxy)carbonylamino)-1-methyl-1H-pyrazol-4-yl)biphenyl-4-yl)-cyclopropanecarboxylic acid
CID 71452131
1-[4-[4-[5-(Cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71459352
1-[4-[4-[1-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462858
(R)-1-{4'-[5-(sec-butoxycarbonylamino)-1-methyl-1H-pyrazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71462859
1-{4'-[3-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-3H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71266471
1-{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid ethyl ester
CID 71450323
{4-[1-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-acetic acid
CID 71453961

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 70819224) is 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(c1ccccc1)C1CC1.
What is the InChIKey of 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BYMSAUIWSGUWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-34-28(33-30(37)38-27(24-11-12-24)23-5-3-2-4-6-23)26(19-32-34)22-9-7-20(8-10-22)21-13-15-25(16-14-21)31(17-18-31)29(35)36/h2-10,13-16,19,24,27H,11-12,17-18H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70819224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).