N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide

C12H14N6O — CID 95754868

IUPACN-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2ccn(CC#N)n2)n(C)n1
InChIInChI=1S/C12H14N6O/c1-3-9-8-10(17(2)15-9)12(19)14-11-4-6-18(16-11)7-5-13/h4,6,8H,3,7H2,1-2H3,(H,14,16,19)
InChIKeyYSFNCCXIKKJIHC-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.95
Rot. Bonds4

About N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 95754868) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID95754868
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC NameN-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2ccn(CC#N)n2)n(C)n1
InChIInChI=1S/C12H14N6O/c1-3-9-8-10(17(2)15-9)12(19)14-11-4-6-18(16-11)7-5-13/h4,6,8H,3,7H2,1-2H3,(H,14,16,19)
InChIKeyYSFNCCXIKKJIHC-UHFFFAOYSA-N
XLogP0.95
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 95754868) is N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)Nc2ccn(CC#N)n2)n(C)n1.
What is the InChIKey of N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is YSFNCCXIKKJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-3-9-8-10(17(2)15-9)12(19)14-11-4-6-18(16-11)7-5-13/h4,6,8H,3,7H2,1-2H3,(H,14,16,19).
What are the key properties of N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 258.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 95754868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).