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

C14H16ClN5O2 — CID 831861

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNC(=O)c2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C14H16ClN5O2/c1-8-5-4-6-10(7-8)16-14(22)18-17-13(21)12-11(15)9(2)19-20(12)3/h4-7H,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyUWSLZAMQUONYLK-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.16
Rot. Bonds2

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

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea (PubChem CID 831861) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea
PubChem CID831861
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNC(=O)c2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C14H16ClN5O2/c1-8-5-4-6-10(7-8)16-14(22)18-17-13(21)12-11(15)9(2)19-20(12)3/h4-7H,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyUWSLZAMQUONYLK-UHFFFAOYSA-N
XLogP2.16
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.16
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

1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842689
1-[(4-Chloro-2-methylpyrazole-3-carbonyl)amino]-3-naphthalen-1-ylurea
CID 841598
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(thioxo((3-(trifluoromethyl)phenyl)amino)methyl)hydrazide
CID 2743312
N-(4-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclobutanecarboxamide
CID 5431096
4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 5431566
2-chloro-N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 7969446
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 842656
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842682
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842822
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842888
4-chloro-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 5433155
1-[(2-Benzyl-5-tert-butylpyrazole-3-carbonyl)amino]-3-phenylurea
CID 2744566

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea (CID 831861) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NNC(=O)c2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea?
The InChIKey is UWSLZAMQUONYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-8-5-4-6-10(7-8)16-14(22)18-17-13(21)12-11(15)9(2)19-20(12)3/h4-7H,1-3H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(3-methylphenyl)urea has a molecular weight of 321.77 g/mol, XLogP of 2.16, 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-(3-methylphenyl)urea is sourced from PubChem (CID 831861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).