1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine

C13H14F3N7 — CID 168606004

IUPAC1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
SMILESCc1cc(C(F)(F)F)n(-c2ccc(/N=C(\N)N=C(N)N)cc2)n1
InChIInChI=1S/C13H14F3N7/c1-7-6-10(13(14,15)16)23(22-7)9-4-2-8(3-5-9)20-12(19)21-11(17)18/h2-6H,1H3,(H6,17,18,19,20,21)
InChIKeyPPKSJEKDWJUMHE-UHFFFAOYSA-N
MW325.30 g/mol
LogP1.42
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine

1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine (PubChem CID 168606004) has the molecular formula C13H14F3N7 and a molecular weight of 325.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
PubChem CID168606004
Molecular FormulaC13H14F3N7
Molecular Weight325.30 g/mol
Exact Mass325.13
IUPAC Name1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
SMILESCc1cc(C(F)(F)F)n(-c2ccc(/N=C(\N)N=C(N)N)cc2)n1
InChIInChI=1S/C13H14F3N7/c1-7-6-10(13(14,15)16)23(22-7)9-4-2-8(3-5-9)20-12(19)21-11(17)18/h2-6H,1H3,(H6,17,18,19,20,21)
InChIKeyPPKSJEKDWJUMHE-UHFFFAOYSA-N
XLogP1.42
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine (CID 168606004) is 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine is Cc1cc(C(F)(F)F)n(-c2ccc(/N=C(\N)N=C(N)N)cc2)n1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The InChIKey is PPKSJEKDWJUMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N7/c1-7-6-10(13(14,15)16)23(22-7)9-4-2-8(3-5-9)20-12(19)21-11(17)18/h2-6H,1H3,(H6,17,18,19,20,21).
What are the key properties of 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine has a molecular weight of 325.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine is sourced from PubChem (CID 168606004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).