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

C14H13ClF3N5O2 — CID 2210196

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(C)c(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C14H13ClF3N5O2/c1-7-10(15)11(23(2)22-7)12(24)20-21-13(25)19-9-5-3-4-8(6-9)14(16,17)18/h3-6H,1-2H3,(H,20,24)(H2,19,21,25)
InChIKeyCYKITQRBQCTFDN-UHFFFAOYSA-N
MW375.74 g/mol
LogP2.87
Rot. Bonds2

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

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2210196) has the molecular formula C14H13ClF3N5O2 and a molecular weight of 375.74 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2210196
Molecular FormulaC14H13ClF3N5O2
Molecular Weight375.74 g/mol
Exact Mass375.07
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(C)c(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C14H13ClF3N5O2/c1-7-10(15)11(23(2)22-7)12(24)20-21-13(25)19-9-5-3-4-8(6-9)14(16,17)18/h3-6H,1-2H3,(H,20,24)(H2,19,21,25)
InChIKeyCYKITQRBQCTFDN-UHFFFAOYSA-N
XLogP2.87
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 52.87
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-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 2210196) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nn(C)c(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CYKITQRBQCTFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O2/c1-7-10(15)11(23(2)22-7)12(24)20-21-13(25)19-9-5-3-4-8(6-9)14(16,17)18/h3-6H,1-2H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 375.74 g/mol, XLogP of 2.87, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2210196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).