4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid

C14H14ClN3O3 — CID 19584106

IUPAC4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
SMILESCc1nn(CCC(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-9-12(15)8-18(17-9)7-6-13(19)16-11-4-2-10(3-5-11)14(20)21/h2-5,8H,6-7H2,1H3,(H,16,19)(H,20,21)
InChIKeyXTPBEBXUZFFTMK-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.57
Rot. Bonds5

About 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid

4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid (PubChem CID 19584106) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
PubChem CID19584106
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
SMILESCc1nn(CCC(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-9-12(15)8-18(17-9)7-6-13(19)16-11-4-2-10(3-5-11)14(20)21/h2-5,8H,6-7H2,1H3,(H,16,19)(H,20,21)
InChIKeyXTPBEBXUZFFTMK-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-methylpyrazol-1-yl)-N-phenylpropanamide
CID 19544009
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
3-(4-bromo-3-methylpyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561959
3-(4-chloro-3-methylpyrazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide
CID 19544155
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19543953
3-(4-chloro-3-methylpyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19543983
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544124
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19565638
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid (CID 19584106) is 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid is Cc1nn(CCC(=O)Nc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is XTPBEBXUZFFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-12(15)8-18(17-9)7-6-13(19)16-11-4-2-10(3-5-11)14(20)21/h2-5,8H,6-7H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid?
4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 19584106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).