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

C28H22ClF2N3O4 — CID 175106870

IUPAC1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)OCCc1ccccc1Cl
InChIInChI=1S/C28H22ClF2N3O4/c29-22-4-2-1-3-18(22)11-14-38-27(37)33-25-24(31)16-32-34(25)20-8-5-17(6-9-20)21-10-7-19(15-23(21)30)28(12-13-28)26(35)36/h1-10,15-16H,11-14H2,(H,33,37)(H,35,36)
InChIKeyDXZAFSFNOWGTIK-UHFFFAOYSA-N
MW537.95 g/mol
LogP6.38
Rot. Bonds8

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

1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 175106870) has the molecular formula C28H22ClF2N3O4 and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID175106870
Molecular FormulaC28H22ClF2N3O4
Molecular Weight537.95 g/mol
Exact Mass537.13
IUPAC Name1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)OCCc1ccccc1Cl
InChIInChI=1S/C28H22ClF2N3O4/c29-22-4-2-1-3-18(22)11-14-38-27(37)33-25-24(31)16-32-34(25)20-8-5-17(6-9-20)21-10-7-19(15-23(21)30)28(12-13-28)26(35)36/h1-10,15-16H,11-14H2,(H,33,37)(H,35,36)
InChIKeyDXZAFSFNOWGTIK-UHFFFAOYSA-N
XLogP6.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.95
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
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-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957675
1-[3-chloro-4-[4-[4-chloro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150332698
1-[4-[4-[3-(2-phenylethoxycarbonylamino)-4-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67957876
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047
[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
CID 172864032
1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 123787385
1-[4-[4-[3-[(2-chlorophenyl)methoxycarbonylamino]-5-oxopyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 85469489
1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534153
1-[4-(4-bromo-3-fluorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 11501240
1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 172833611

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 175106870) is 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is O=C(Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)OCCc1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DXZAFSFNOWGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O4/c29-22-4-2-1-3-18(22)11-14-38-27(37)33-25-24(31)16-32-34(25)20-8-5-17(6-9-20)21-10-7-19(15-23(21)30)28(12-13-28)26(35)36/h1-10,15-16H,11-14H2,(H,33,37)(H,35,36).
What are the key properties of 1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 537.95 g/mol, XLogP of 6.38, 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-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175106870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).