2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid

C14H17ClN6O4 — CID 19500814

IUPAC2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1c(Cl)c(C(=O)NCCNC(=O)c2cnn(CC(=O)O)c2)nn1C
InChIInChI=1S/C14H17ClN6O4/c1-8-11(15)12(19-20(8)2)14(25)17-4-3-16-13(24)9-5-18-21(6-9)7-10(22)23/h5-6H,3-4,7H2,1-2H3,(H,16,24)(H,17,25)(H,22,23)
InChIKeyIAEXGKHQSFLHLO-UHFFFAOYSA-N
MW368.78 g/mol
LogP-0.18
Rot. Bonds7

About 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid

2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500814) has the molecular formula C14H17ClN6O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500814
Molecular FormulaC14H17ClN6O4
Molecular Weight368.78 g/mol
Exact Mass368.10
IUPAC Name2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1c(Cl)c(C(=O)NCCNC(=O)c2cnn(CC(=O)O)c2)nn1C
InChIInChI=1S/C14H17ClN6O4/c1-8-11(15)12(19-20(8)2)14(25)17-4-3-16-13(24)9-5-18-21(6-9)7-10(22)23/h5-6H,3-4,7H2,1-2H3,(H,16,24)(H,17,25)(H,22,23)
InChIKeyIAEXGKHQSFLHLO-UHFFFAOYSA-N
XLogP-0.18
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
2-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500660
1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470867
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500472
2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500657
2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500464
2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500830
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
4-chloro-1,5-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19266948
2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500800
2-[4-[2-[(1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19504825
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500814) is 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid is Cc1c(Cl)c(C(=O)NCCNC(=O)c2cnn(CC(=O)O)c2)nn1C.
What is the InChIKey of 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is IAEXGKHQSFLHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O4/c1-8-11(15)12(19-20(8)2)14(25)17-4-3-16-13(24)9-5-18-21(6-9)7-10(22)23/h5-6H,3-4,7H2,1-2H3,(H,16,24)(H,17,25)(H,22,23).
What are the key properties of 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 368.78 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).