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

C15H14Cl2F3N5O — CID 22267669

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cnn(-c2ccc(Cl)cc2C(F)(F)F)c1C1CC1
InChIInChI=1S/C15H13ClF3N5O.ClH/c16-8-3-4-11(10(5-8)15(17,18)19)24-12(7-1-2-7)9(6-22-24)13(25)23-14(20)21;/h3-7H,1-2H2,(H4,20,21,23,25);1H
InChIKeyASAOZKCCXQUEKK-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.26
Rot. Bonds3

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride (PubChem CID 22267669) has the molecular formula C15H14Cl2F3N5O and a molecular weight of 408.21 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride
PubChem CID22267669
Molecular FormulaC15H14Cl2F3N5O
Molecular Weight408.21 g/mol
Exact Mass407.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cnn(-c2ccc(Cl)cc2C(F)(F)F)c1C1CC1
InChIInChI=1S/C15H13ClF3N5O.ClH/c16-8-3-4-11(10(5-8)15(17,18)19)24-12(7-1-2-7)9(6-22-24)13(25)23-14(20)21;/h3-7H,1-2H2,(H4,20,21,23,25);1H
InChIKeyASAOZKCCXQUEKK-UHFFFAOYSA-N
XLogP3.26
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride (CID 22267669) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1cnn(-c2ccc(Cl)cc2C(F)(F)F)c1C1CC1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is ASAOZKCCXQUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O.ClH/c16-8-3-4-11(10(5-8)15(17,18)19)24-12(7-1-2-7)9(6-22-24)13(25)23-14(20)21;/h3-7H,1-2H2,(H4,20,21,23,25);1H.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 408.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 22267669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).