N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide

C9H12N4O — CID 103662448

IUPACN-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N(C)CC#N
InChIInChI=1S/C9H12N4O/c1-7-8(6-13(3)11-7)9(14)12(2)5-4-10/h6H,5H2,1-3H3
InChIKeyKLBSGTUEBDCVHK-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.32
Rot. Bonds2

About N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide

N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide (PubChem CID 103662448) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide
PubChem CID103662448
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC NameN-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N(C)CC#N
InChIInChI=1S/C9H12N4O/c1-7-8(6-13(3)11-7)9(14)12(2)5-4-10/h6H,5H2,1-3H3
InChIKeyKLBSGTUEBDCVHK-UHFFFAOYSA-N
XLogP0.32
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103747215
N,1,3-trimethyl-N-(2-pyridin-4-ylethyl)pyrazole-4-carboxamide
CID 110852590
N-(1-hydroxypropan-2-yl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103846922
N-(2-amino-3-methoxypropyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 102802456
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
4-chloro-N-(cyanomethyl)-N,6-dimethylpyridine-3-carboxamide
CID 103817245
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
N-(cyanomethyl)-N'-(1,3-dimethylpyrazol-4-yl)oxamide
CID 102805642
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
N-(4-carbamothioylphenyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 102801557

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide (CID 103662448) is N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)N(C)CC#N.
What is the InChIKey of N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide?
The InChIKey is KLBSGTUEBDCVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-7-8(6-13(3)11-7)9(14)12(2)5-4-10/h6H,5H2,1-3H3.
What are the key properties of N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide?
N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide has a molecular weight of 192.22 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 103662448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).