2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid

C14H18ClN5O3 — CID 19487678

IUPAC2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(CCCNC(=O)c2ccnn2C(C)C(=O)O)cc1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-11(15)8-19(18-9)7-3-5-16-13(21)12-4-6-17-20(12)10(2)14(22)23/h4,6,8,10H,3,5,7H2,1-2H3,(H,16,21)(H,22,23)
InChIKeyXMBIVKLOROZEEK-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.51
Rot. Bonds7

About 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487678) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487678
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(CCCNC(=O)c2ccnn2C(C)C(=O)O)cc1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-11(15)8-19(18-9)7-3-5-16-13(21)12-4-6-17-20(12)10(2)14(22)23/h4,6,8,10H,3,5,7H2,1-2H3,(H,16,21)(H,22,23)
InChIKeyXMBIVKLOROZEEK-UHFFFAOYSA-N
XLogP1.51
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19487635
1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624364
2-[5-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482587
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19325839
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
2-(difluoromethyl)-N-[3-(3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19323782
2-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19487657
2-[5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487828
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537379
2-(4-chlorobenzoyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19325848
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271206
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19487678) is 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid is Cc1nn(CCCNC(=O)c2ccnn2C(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is XMBIVKLOROZEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-9-11(15)8-19(18-9)7-3-5-16-13(21)12-4-6-17-20(12)10(2)14(22)23/h4,6,8,10H,3,5,7H2,1-2H3,(H,16,21)(H,22,23).
What are the key properties of 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 339.78 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).