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

C25H26ClN3O3 — CID 58071671

IUPAC2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(C2CC2)c1CC(=O)O
InChIInChI=1S/C25H26ClN3O3/c1-3-22-21(13-23(30)31)24(17-6-7-17)29(28-22)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)
InChIKeyKHTOFCHMCMMNSX-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.21
Rot. Bonds8

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

2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid (PubChem CID 58071671) 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]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
PubChem CID58071671
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(C2CC2)c1CC(=O)O
InChIInChI=1S/C25H26ClN3O3/c1-3-22-21(13-23(30)31)24(17-6-7-17)29(28-22)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)
InChIKeyKHTOFCHMCMMNSX-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

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

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
CID 58071728
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071768
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[1-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071784

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid (CID 58071671) is 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(C2CC2)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid?
The InChIKey is KHTOFCHMCMMNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-3-22-21(13-23(30)31)24(17-6-7-17)29(28-22)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]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-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]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).