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

C23H24ClN3O3 — CID 58071731

IUPAC2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H24ClN3O3/c1-3-20-19(13-22(28)29)21(4-2)27(26-20)14-15-5-11-18(12-6-15)25-23(30)16-7-9-17(24)10-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyKDCKOQHZMGRPCD-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.59
Rot. Bonds8

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

2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071731) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071731
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H24ClN3O3/c1-3-20-19(13-22(28)29)21(4-2)27(26-20)14-15-5-11-18(12-6-15)25-23(30)16-7-9-17(24)10-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyKDCKOQHZMGRPCD-UHFFFAOYSA-N
XLogP4.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
6-[[1-[(4-Chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3244251
2-[1-[[4-[(3,4-Dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 53346041
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071731) is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is KDCKOQHZMGRPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-3-20-19(13-22(28)29)21(4-2)27(26-20)14-15-5-11-18(12-6-15)25-23(30)16-7-9-17(24)10-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 425.92 g/mol, XLogP of 4.59, 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-chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).