4-(cyanomethyl)-1H-pyrazole-5-carboxamide

C6H6N4O — CID 121297539

IUPAC4-(cyanomethyl)-1H-pyrazole-5-carboxamide
SMILESN#CCc1cn[nH]c1C(N)=O
InChIInChI=1S/C6H6N4O/c7-2-1-4-3-9-10-5(4)6(8)11/h3H,1H2,(H2,8,11)(H,9,10)
InChIKeyXQQJEYBEMULHBQ-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.43
Rot. Bonds2

About 4-(cyanomethyl)-1H-pyrazole-5-carboxamide

4-(cyanomethyl)-1H-pyrazole-5-carboxamide (PubChem CID 121297539) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 4-(cyanomethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-1H-pyrazole-5-carboxamide
PubChem CID121297539
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name4-(cyanomethyl)-1H-pyrazole-5-carboxamide
SMILESN#CCc1cn[nH]c1C(N)=O
InChIInChI=1S/C6H6N4O/c7-2-1-4-3-9-10-5(4)6(8)11/h3H,1H2,(H2,8,11)(H,9,10)
InChIKeyXQQJEYBEMULHBQ-UHFFFAOYSA-N
XLogP-0.43
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-(cyanomethyl)-1H-pyrazole-5-carboxamide (CID 121297539) is 4-(cyanomethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-1H-pyrazole-5-carboxamide is N#CCc1cn[nH]c1C(N)=O.
What is the InChIKey of 4-(cyanomethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is XQQJEYBEMULHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c7-2-1-4-3-9-10-5(4)6(8)11/h3H,1H2,(H2,8,11)(H,9,10).
What are the key properties of 4-(cyanomethyl)-1H-pyrazole-5-carboxamide?
4-(cyanomethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 150.14 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 121297539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).