N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H19F3N4O — CID 104592859

IUPACN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCn1cc(CN)c(NC(=O)C2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H19F3N4O/c1-20-7-9(6-17)11(19-20)18-12(21)8-3-2-4-10(5-8)13(14,15)16/h7-8,10H,2-6,17H2,1H3,(H,18,19,21)
InChIKeyFPJMBCLSXAJIQE-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.19
Rot. Bonds3

About N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104592859) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104592859
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCn1cc(CN)c(NC(=O)C2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H19F3N4O/c1-20-7-9(6-17)11(19-20)18-12(21)8-3-2-4-10(5-8)13(14,15)16/h7-8,10H,2-6,17H2,1H3,(H,18,19,21)
InChIKeyFPJMBCLSXAJIQE-UHFFFAOYSA-N
XLogP2.19
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104592859) is N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is Cn1cc(CN)c(NC(=O)C2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is FPJMBCLSXAJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-20-7-9(6-17)11(19-20)18-12(21)8-3-2-4-10(5-8)13(14,15)16/h7-8,10H,2-6,17H2,1H3,(H,18,19,21).
What are the key properties of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104592859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).