2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

C12H11ClF3N7 — CID 168605207

IUPAC2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cc(C(F)(F)F)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C12H11ClF3N7/c13-7-4-20-23(5-7)9-2-1-6(12(14,15)16)3-8(9)21-11(19)22-10(17)18/h1-5H,(H6,17,18,19,21,22)
InChIKeyYQRGAALPUOELPM-UHFFFAOYSA-N
MW345.72 g/mol
LogP1.76
Rot. Bonds2

About 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168605207) has the molecular formula C12H11ClF3N7 and a molecular weight of 345.72 g/mol. Its IUPAC name is 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168605207
Molecular FormulaC12H11ClF3N7
Molecular Weight345.72 g/mol
Exact Mass345.07
IUPAC Name2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cc(C(F)(F)F)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C12H11ClF3N7/c13-7-4-20-23(5-7)9-2-1-6(12(14,15)16)3-8(9)21-11(19)22-10(17)18/h1-5H,(H6,17,18,19,21,22)
InChIKeyYQRGAALPUOELPM-UHFFFAOYSA-N
XLogP1.76
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N'-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]ethanimidamide
CID 169368188
3-chloro-N'-hydroxy-4-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 77022005
4-chloro-N'-hydroxy-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 77021985
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-(diaminomethylidene)guanidine
CID 168601907
1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
CID 168602079
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088
1-[2,4-bis(trifluoromethyl)phenyl]pyrazol-4-amine
CID 153285852
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168601762
(1S)-1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethanol
CID 78941313
1-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]ethanol
CID 62912532
2-chloro-N'-[5-chloro-2-(4-methylpyrazol-1-yl)phenyl]ethanimidamide
CID 169367599
1-(diaminomethylidene)-2-[5-methyl-2-(trifluoromethyl)phenyl]guanidine
CID 168602213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168605207) is 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1cc(C(F)(F)F)ccc1-n1cc(Cl)cn1.
What is the InChIKey of 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is YQRGAALPUOELPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N7/c13-7-4-20-23(5-7)9-2-1-6(12(14,15)16)3-8(9)21-11(19)22-10(17)18/h1-5H,(H6,17,18,19,21,22).
What are the key properties of 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 345.72 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).