N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide

C15H13F4N5O — CID 90837010

IUPACN-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cnn(C2(c3ccc(F)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C15H13F4N5O/c16-9-1-2-10(11(5-9)15(17,18)19)14(3-4-14)24-7-8(6-22-24)12(25)23-13(20)21/h1-2,5-7H,3-4H2,(H4,20,21,23,25)
InChIKeyZMAKNJPCTPDPOK-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.99
Rot. Bonds3

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

N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide (PubChem CID 90837010) has the molecular formula C15H13F4N5O and a molecular weight of 355.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide
PubChem CID90837010
Molecular FormulaC15H13F4N5O
Molecular Weight355.30 g/mol
Exact Mass355.11
IUPAC NameN-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cnn(C2(c3ccc(F)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C15H13F4N5O/c16-9-1-2-10(11(5-9)15(17,18)19)14(3-4-14)24-7-8(6-22-24)12(25)23-13(20)21/h1-2,5-7H,3-4H2,(H4,20,21,23,25)
InChIKeyZMAKNJPCTPDPOK-UHFFFAOYSA-N
XLogP1.99
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.99
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'}

Analyze N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide (CID 90837010) is N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide is NC(N)=NC(=O)c1cnn(C2(c3ccc(F)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide?
The InChIKey is ZMAKNJPCTPDPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O/c16-9-1-2-10(11(5-9)15(17,18)19)14(3-4-14)24-7-8(6-22-24)12(25)23-13(20)21/h1-2,5-7H,3-4H2,(H4,20,21,23,25).
What are the key properties of N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide?
N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide has a molecular weight of 355.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90837010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).