1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide

C15H13ClF3N5O — CID 152504275

IUPAC1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cnn(-c2cccc(Cl)c2C(F)(F)F)c1C1CC1
InChIInChI=1S/C15H13ClF3N5O/c16-9-2-1-3-10(11(9)15(17,18)19)24-12(7-4-5-7)8(6-22-24)13(25)23-14(20)21/h1-3,6-7H,4-5H2,(H4,20,21,23,25)
InChIKeyYECVLCSNLBYIJD-UHFFFAOYSA-N
MW371.75 g/mol
LogP2.84
Rot. Bonds3

About 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide

1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide (PubChem CID 152504275) has the molecular formula C15H13ClF3N5O and a molecular weight of 371.75 g/mol. Its IUPAC name is 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide
PubChem CID152504275
Molecular FormulaC15H13ClF3N5O
Molecular Weight371.75 g/mol
Exact Mass371.08
IUPAC Name1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cnn(-c2cccc(Cl)c2C(F)(F)F)c1C1CC1
InChIInChI=1S/C15H13ClF3N5O/c16-9-2-1-3-10(11(9)15(17,18)19)24-12(7-4-5-7)8(6-22-24)13(25)23-14(20)21/h1-3,6-7H,4-5H2,(H4,20,21,23,25)
InChIKeyYECVLCSNLBYIJD-UHFFFAOYSA-N
XLogP2.84
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid
CID 172848595
1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 22267986
1-(2-cyclopropylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836206
5-cyclopropyl-N-(diaminomethylidene)-1-(6-methylquinolin-5-yl)pyrazole-4-carboxamide
CID 22267988
N-(2-chlorophenyl)-5-cyclopropyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 46596720
5-cyclopropyl-1-(2-hydroxyphenyl)pyrazole-4-carboxylic acid
CID 82361375
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711
1-(2-chlorophenyl)-N-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924142
N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22267735
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 36993627
N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 36978780

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide?
The IUPAC name of 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide (CID 152504275) is 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide is NC(N)=NC(=O)c1cnn(-c2cccc(Cl)c2C(F)(F)F)c1C1CC1.
What is the InChIKey of 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide?
The InChIKey is YECVLCSNLBYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O/c16-9-2-1-3-10(11(9)15(17,18)19)24-12(7-4-5-7)8(6-22-24)13(25)23-14(20)21/h1-3,6-7H,4-5H2,(H4,20,21,23,25).
What are the key properties of 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide?
1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide has a molecular weight of 371.75 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide is sourced from PubChem (CID 152504275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).