2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid

C25H26ClN3O3 — CID 58071850

IUPAC2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid
SMILESCCc1c(CC(=O)O)c(C2CC2)nn1Cc1ccc(NC(=O)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H26ClN3O3/c1-3-22-21(13-23(30)31)24(17-6-7-17)28-29(22)14-16-4-9-19(10-5-16)27-25(32)20-11-8-18(26)12-15(20)2/h4-5,8-12,17H,3,6-7,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyTXWUCBMJMVCHLO-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.21
Rot. Bonds8

About 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid (PubChem CID 58071850) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid
PubChem CID58071850
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid
SMILESCCc1c(CC(=O)O)c(C2CC2)nn1Cc1ccc(NC(=O)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H26ClN3O3/c1-3-22-21(13-23(30)31)24(17-6-7-17)28-29(22)14-16-4-9-19(10-5-16)27-25(32)20-11-8-18(26)12-15(20)2/h4-5,8-12,17H,3,6-7,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyTXWUCBMJMVCHLO-UHFFFAOYSA-N
XLogP5.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid (CID 58071850) is 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid is CCc1c(CC(=O)O)c(C2CC2)nn1Cc1ccc(NC(=O)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid?
The InChIKey is TXWUCBMJMVCHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-3-22-21(13-23(30)31)24(17-6-7-17)28-29(22)14-16-4-9-19(10-5-16)27-25(32)20-11-8-18(26)12-15(20)2/h4-5,8-12,17H,3,6-7,13-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid has a molecular weight of 451.95 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).