2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid

C14H18ClN5O3 — CID 19500222

IUPAC2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(CCCNC(=O)c2ccn(CC(=O)O)n2)c(C)c1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-13(15)10(2)20(17-9)6-3-5-16-14(23)11-4-7-19(18-11)8-12(21)22/h4,7H,3,5-6,8H2,1-2H3,(H,16,23)(H,21,22)
InChIKeyDECDMIFZSCUYHQ-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.25
Rot. Bonds7

About 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid

2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500222) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500222
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(CCCNC(=O)c2ccn(CC(=O)O)n2)c(C)c1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-13(15)10(2)20(17-9)6-3-5-16-14(23)11-4-7-19(18-11)8-12(21)22/h4,7H,3,5-6,8H2,1-2H3,(H,16,23)(H,21,22)
InChIKeyDECDMIFZSCUYHQ-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275677
4-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19272028
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-3-carboxamide
CID 19272108
2-[3-[3-(4-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500273
1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19280407
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273004
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylbenzamide
CID 19295543
2-[3-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19623408
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19326112
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323814
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500222) is 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid is Cc1nn(CCCNC(=O)c2ccn(CC(=O)O)n2)c(C)c1Cl.
What is the InChIKey of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is DECDMIFZSCUYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-9-13(15)10(2)20(17-9)6-3-5-16-14(23)11-4-7-19(18-11)8-12(21)22/h4,7H,3,5-6,8H2,1-2H3,(H,16,23)(H,21,22).
What are the key properties of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 339.78 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).