N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide

C13H20N4O — CID 54996295

IUPACN-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(CCC#N)C(C)C
InChIInChI=1S/C13H20N4O/c1-9(2)17(8-6-7-14)13(18)12-10(3)15-16(5)11(12)4/h9H,6,8H2,1-5H3
InChIKeyZPGKDKKGMJRQGE-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.80
Rot. Bonds4

About N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide

N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 54996295) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID54996295
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(CCC#N)C(C)C
InChIInChI=1S/C13H20N4O/c1-9(2)17(8-6-7-14)13(18)12-10(3)15-16(5)11(12)4/h9H,6,8H2,1-5H3
InChIKeyZPGKDKKGMJRQGE-UHFFFAOYSA-N
XLogP1.80
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 54926881
N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 76911540
ethyl 2-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 61021700
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
N-(2-cyanoethyl)-2-ethyl-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 62865824
N-(2-cyanoethyl)-1-methyl-N-propan-2-ylimidazole-4-carboxamide
CID 103859688
1,3,5-trimethyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyrazole-4-carboxamide
CID 79701973
4-amino-N-(2-cyanoethyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 65355273
N-(2-cyanoethyl)-5-methyl-N-propan-2-ylpyrazine-2-carboxamide
CID 103636019
N-(2-hydroxyethyl)-2,5,6-trimethyl-3-oxo-N-propan-2-ylpyridazine-4-carboxamide
CID 43572955
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
N,1,3,5-tetramethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19477956

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide (CID 54996295) is N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N(CCC#N)C(C)C.
What is the InChIKey of N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is ZPGKDKKGMJRQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9(2)17(8-6-7-14)13(18)12-10(3)15-16(5)11(12)4/h9H,6,8H2,1-5H3.
What are the key properties of N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 54996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).