1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea

C13H20ClN5O2 — CID 831788

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea
SMILESCc1nn(C)c(C(=O)NNC(=O)NC2CCCCC2)c1Cl
InChIInChI=1S/C13H20ClN5O2/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyPDJZHFUCHLOXMQ-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.66
Rot. Bonds2

About 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea (PubChem CID 831788) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea
PubChem CID831788
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea
SMILESCc1nn(C)c(C(=O)NNC(=O)NC2CCCCC2)c1Cl
InChIInChI=1S/C13H20ClN5O2/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyPDJZHFUCHLOXMQ-UHFFFAOYSA-N
XLogP1.66
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1767168
1-Butyl-3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
CID 1766431
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1767190
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbohydrazide
CID 593923
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide
CID 1231742
4-chloro-N-cyclopentyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 832003
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
4-chloro-N-cyclohexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769853
4-chloro-1,3-dimethyl-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]pyrazole-5-carboxamide
CID 99948136
(4-Chloro-1,5-dimethylpyrazol-3-yl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 128923183

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea (CID 831788) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea is Cc1nn(C)c(C(=O)NNC(=O)NC2CCCCC2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
The InChIKey is PDJZHFUCHLOXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea has a molecular weight of 313.79 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylurea is sourced from PubChem (CID 831788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).