1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H20ClN3O5 — CID 85469489

IUPAC1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C(=O)N=N1)OCc1ccccc1Cl
InChIInChI=1S/C27H20ClN3O5/c28-21-4-2-1-3-19(21)15-36-26(35)29-23-22(24(32)31-30-23)18-7-5-16(6-8-18)17-9-11-20(12-10-17)27(13-14-27)25(33)34/h1-12H,13-15H2,(H,29,35)(H,33,34)
InChIKeyRJOQZOKSMKBXDD-UHFFFAOYSA-N
MW501.93 g/mol
LogP5.71
Rot. Bonds7

About 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 85469489) has the molecular formula C27H20ClN3O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID85469489
Molecular FormulaC27H20ClN3O5
Molecular Weight501.93 g/mol
Exact Mass501.11
IUPAC Name1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C(=O)N=N1)OCc1ccccc1Cl
InChIInChI=1S/C27H20ClN3O5/c28-21-4-2-1-3-19(21)15-36-26(35)29-23-22(24(32)31-30-23)18-7-5-16(6-8-18)17-9-11-20(12-10-17)27(13-14-27)25(33)34/h1-12H,13-15H2,(H,29,35)(H,33,34)
InChIKeyRJOQZOKSMKBXDD-UHFFFAOYSA-N
XLogP5.71
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957675
sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144534000
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266205
sodium;1-[4-[3-chloro-4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate;ethane
CID 144533271
1-[4-[4-[2-(phenylmethoxycarbonylamino)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265614
1-[4-[4-[2-oxo-4-(phenylmethoxycarbonylamino)-3H-1,3-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266595
1-[4-[4-[2-(phenylmethoxycarbonylamino)-1H-pyrrol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265635
1-[4-[4-[6-fluoro-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89452048
2-(2-chlorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 62881925
(2-chlorophenyl)methyl N-[4-methyl-2-(4-methylphenyl)thiophen-3-yl]carbamate
CID 144532836
1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352005

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 85469489) is 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C(=O)N=N1)OCc1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RJOQZOKSMKBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O5/c28-21-4-2-1-3-19(21)15-36-26(35)29-23-22(24(32)31-30-23)18-7-5-16(6-8-18)17-9-11-20(12-10-17)27(13-14-27)25(33)34/h1-12H,13-15H2,(H,29,35)(H,33,34).
What are the key properties of 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 501.93 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 85469489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).