1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H27N3O4 — CID 144534153

IUPAC1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C1CC1)OCc1ccccc1
InChIInChI=1S/C30H27N3O4/c34-28(35)30(16-17-30)24-12-10-22(11-13-24)21-6-8-23(9-7-21)26-18-31-33(25-14-15-25)27(26)32-29(36)37-19-20-4-2-1-3-5-20/h1-13,18,25H,14-17,19H2,(H,32,36)(H,34,35)
InChIKeyKWRQISUDSPNBQC-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.42
Rot. Bonds8

About 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 144534153) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID144534153
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C1CC1)OCc1ccccc1
InChIInChI=1S/C30H27N3O4/c34-28(35)30(16-17-30)24-12-10-22(11-13-24)21-6-8-23(9-7-21)26-18-31-33(25-14-15-25)27(26)32-29(36)37-19-20-4-2-1-3-5-20/h1-13,18,25H,14-17,19H2,(H,32,36)(H,34,35)
InChIKeyKWRQISUDSPNBQC-UHFFFAOYSA-N
XLogP6.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265635
1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265614
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
1-[4-[4-[2-oxo-4-(phenylmethoxycarbonylamino)-3H-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266595
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957876
1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89452048
1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533815
1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957675

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 144534153) is 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C1CC1)OCc1ccccc1.
What is the InChIKey of 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KWRQISUDSPNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c34-28(35)30(16-17-30)24-12-10-22(11-13-24)21-6-8-23(9-7-21)26-18-31-33(25-14-15-25)27(26)32-29(36)37-19-20-4-2-1-3-5-20/h1-13,18,25H,14-17,19H2,(H,32,36)(H,34,35).
What are the key properties of 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144534153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).