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

C14H18N6O — CID 95754866

IUPAC3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccn(CC#N)n1
InChIInChI=1S/C14H18N6O/c1-14(2,3)11-9-10(19(4)17-11)13(21)16-12-5-7-20(18-12)8-6-15/h5,7,9H,8H2,1-4H3,(H,16,18,21)
InChIKeyPEZQPNBEYSKCSA-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.69
Rot. Bonds3

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

3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 95754866) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID95754866
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccn(CC#N)n1
InChIInChI=1S/C14H18N6O/c1-14(2,3)11-9-10(19(4)17-11)13(21)16-12-5-7-20(18-12)8-6-15/h5,7,9H,8H2,1-4H3,(H,16,18,21)
InChIKeyPEZQPNBEYSKCSA-UHFFFAOYSA-N
XLogP1.69
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 95754866) is 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccn(CC#N)n1.
What is the InChIKey of 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PEZQPNBEYSKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-14(2,3)11-9-10(19(4)17-11)13(21)16-12-5-7-20(18-12)8-6-15/h5,7,9H,8H2,1-4H3,(H,16,18,21).
What are the key properties of 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 286.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 95754866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).