1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25ClFN3O4 — CID 70818886

IUPAC1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C29H25ClFN3O4/c1-17(23-12-11-22(31)15-25(23)30)38-28(37)33-26-24(16-32-34(26)2)20-5-3-18(4-6-20)19-7-9-21(10-8-19)29(13-14-29)27(35)36/h3-12,15-17H,13-14H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyZFUYJSJXUMVELM-UHFFFAOYSA-N
MW533.99 g/mol
LogP6.97
Rot. Bonds7

About 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 70818886) has the molecular formula C29H25ClFN3O4 and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID70818886
Molecular FormulaC29H25ClFN3O4
Molecular Weight533.99 g/mol
Exact Mass533.15
IUPAC Name1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C29H25ClFN3O4/c1-17(23-12-11-22(31)15-25(23)30)38-28(37)33-26-24(16-32-34(26)2)20-5-3-18(4-6-20)19-7-9-21(10-8-19)29(13-14-29)27(35)36/h3-12,15-17H,13-14H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyZFUYJSJXUMVELM-UHFFFAOYSA-N
XLogP6.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 70818886) is 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZFUYJSJXUMVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O4/c1-17(23-12-11-22(31)15-25(23)30)38-28(37)33-26-24(16-32-34(26)2)20-5-3-18(4-6-20)19-7-9-21(10-8-19)29(13-14-29)27(35)36/h3-12,15-17H,13-14H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 533.99 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70818886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).