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

C28H23ClFN3O4 — CID 172833611

IUPAC1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)nn1-c1ccc(-c2ccccc2C2(C(=O)O)CC2)cc1)c1ccccc1Cl
InChIInChI=1S/C28H23ClFN3O4/c1-17(20-6-3-5-9-23(20)29)37-27(36)31-25-16-24(30)32-33(25)19-12-10-18(11-13-19)21-7-2-4-8-22(21)28(14-15-28)26(34)35/h2-13,16-17H,14-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyVVSFXNOQBAJVSY-UHFFFAOYSA-N
MW519.96 g/mol
LogP6.76
Rot. Bonds7

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

1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 172833611) has the molecular formula C28H23ClFN3O4 and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID172833611
Molecular FormulaC28H23ClFN3O4
Molecular Weight519.96 g/mol
Exact Mass519.14
IUPAC Name1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)nn1-c1ccc(-c2ccccc2C2(C(=O)O)CC2)cc1)c1ccccc1Cl
InChIInChI=1S/C28H23ClFN3O4/c1-17(20-6-3-5-9-23(20)29)37-27(36)31-25-16-24(30)32-33(25)19-12-10-18(11-13-19)21-7-2-4-8-22(21)28(14-15-28)26(34)35/h2-13,16-17H,14-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyVVSFXNOQBAJVSY-UHFFFAOYSA-N
XLogP6.76
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 172775591
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057905
methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265854
1-[3-chloro-4-[4-[4-chloro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150332698
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
CID 89447319
1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78058000
1-[4-[4-[4-chloro-2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]sulfanylphenyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118599505
1-[2-[4-[(5R)-5-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-fluoropyrazol-3-yl]phenyl]-6-fluorophenyl]cyclopropane-1-carboxylic acid
CID 172741771
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 172833611) is 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(F)nn1-c1ccc(-c2ccccc2C2(C(=O)O)CC2)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VVSFXNOQBAJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O4/c1-17(20-6-3-5-9-23(20)29)37-27(36)31-25-16-24(30)32-33(25)19-12-10-18(11-13-19)21-7-2-4-8-22(21)28(14-15-28)26(34)35/h2-13,16-17H,14-15H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.96 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172833611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).