N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C16H14N4O2 — CID 95754850

IUPACN-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3ccn(CC#N)n3)oc2c1
InChIInChI=1S/C16H14N4O2/c1-10-3-4-12-11(2)15(22-13(12)9-10)16(21)18-14-5-7-20(19-14)8-6-17/h3-5,7,9H,8H2,1-2H3,(H,18,19,21)
InChIKeyJDVPZVZFLMWJHM-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.02
Rot. Bonds3

About N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 95754850) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID95754850
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC NameN-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3ccn(CC#N)n3)oc2c1
InChIInChI=1S/C16H14N4O2/c1-10-3-4-12-11(2)15(22-13(12)9-10)16(21)18-14-5-7-20(19-14)8-6-17/h3-5,7,9H,8H2,1-2H3,(H,18,19,21)
InChIKeyJDVPZVZFLMWJHM-UHFFFAOYSA-N
XLogP3.02
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2219584
3-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 95754866
4-tert-butyl-N-[1-(cyanomethyl)pyrazol-3-yl]benzamide
CID 95754984
N-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 95755232
4-[(3,6-dimethyl-1-benzofuran-2-carbonyl)amino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95747890
N-[1-(cyanomethyl)pyrazol-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 95754868
5-bromo-3-methyl-N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 17420094
3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
CID 97145494
3,5-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-2-carboxamide
CID 9120446
N-[1-(3-chlorophenyl)pyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 46107046
5-methoxy-3-methyl-N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 8810753
4-bromo-N-[1-(cyanomethyl)pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 95754828

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 95754850) is N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)Nc3ccn(CC#N)n3)oc2c1.
What is the InChIKey of N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is JDVPZVZFLMWJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-10-3-4-12-11(2)15(22-13(12)9-10)16(21)18-14-5-7-20(19-14)8-6-17/h3-5,7,9H,8H2,1-2H3,(H,18,19,21).
What are the key properties of N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)pyrazol-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95754850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).