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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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).