2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

C25H28ClN3O3 — CID 58071768

IUPAC2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C25H28ClN3O3/c1-4-5-22-21(14-23(30)31)24(16(2)3)29(28-22)15-17-6-12-20(13-7-17)27-25(32)18-8-10-19(26)11-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyZJYWSLZHIXSTKM-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.54
Rot. Bonds9

About 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (PubChem CID 58071768) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
PubChem CID58071768
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C25H28ClN3O3/c1-4-5-22-21(14-23(30)31)24(16(2)3)29(28-22)15-17-6-12-20(13-7-17)27-25(32)18-8-10-19(26)11-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyZJYWSLZHIXSTKM-UHFFFAOYSA-N
XLogP5.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-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-{[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetic acid
CID 3715136
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071653
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-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
CID 58071671
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (CID 58071768) is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is CCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The InChIKey is ZJYWSLZHIXSTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-4-5-22-21(14-23(30)31)24(16(2)3)29(28-22)15-17-6-12-20(13-7-17)27-25(32)18-8-10-19(26)11-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid has a molecular weight of 453.97 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).