2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid

C18H22ClN3O4 — CID 139594990

IUPAC2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C(=O)O)cc2)c1Cl
InChIInChI=1S/C18H22ClN3O4/c1-10(23)14-13(19)15(22(4)21-14)16(24)20-9-11-5-7-12(8-6-11)18(2,3)17(25)26/h5-8,10,23H,9H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyFWSYKXGGHVCDAB-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.42
Rot. Bonds6

About 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid

2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 139594990) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid
PubChem CID139594990
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C(=O)O)cc2)c1Cl
InChIInChI=1S/C18H22ClN3O4/c1-10(23)14-13(19)15(22(4)21-14)16(24)20-9-11-5-7-12(8-6-11)18(2,3)17(25)26/h5-8,10,23H,9H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyFWSYKXGGHVCDAB-UHFFFAOYSA-N
XLogP2.42
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[(4-Chloro-5-ethyl-2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid
CID 139598008
US10759813, Example 15-5
CID 67970084
US10759813, Example 15-9
CID 67969507
US10759813, Example 15-7
CID 67969625
US10759813, Example 15-15
CID 89961912
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 56964967
3-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-6-ethyl-2,4-dimethylpyrazolo[3,4-c]pyridin-7-one
CID 177913727
3-[(4-Chloro-3-fluorophenyl)-hydroxymethyl]-6-ethyl-2,4-dimethylpyrazolo[3,4-c]pyridin-7-one
CID 177913865
3-[(3-Chloro-4-fluorophenyl)-hydroxymethyl]-6-ethyl-2-methylpyrazolo[3,4-c]pyridin-7-one
CID 177913867
3-[(4-Chloro-3-fluorophenyl)-hydroxymethyl]-6-ethyl-2-methylpyrazolo[3,4-c]pyridin-7-one
CID 177913912
3-[(S)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-6-ethyl-2,4-dimethylpyrazolo[3,4-c]pyridin-7-one
CID 177913967
Ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate
CID 25137219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid (CID 139594990) is 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid is CC(O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C(=O)O)cc2)c1Cl.
What is the InChIKey of 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is FWSYKXGGHVCDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-10(23)14-13(19)15(22(4)21-14)16(24)20-9-11-5-7-12(8-6-11)18(2,3)17(25)26/h5-8,10,23H,9H2,1-4H3,(H,20,24)(H,25,26).
What are the key properties of 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 379.84 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-chloro-3-(1-hydroxyethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 139594990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).