N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide

C12H18N4O — CID 63297031

IUPACN-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCCCCC#N
InChIInChI=1S/C12H18N4O/c1-9-11(10(2)16(3)15-9)12(17)14-8-6-4-5-7-13/h4-6,8H2,1-3H3,(H,14,17)
InChIKeyWSRFAOULIZCCQQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.46
Rot. Bonds5

About N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 63297031) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID63297031
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCCCCC#N
InChIInChI=1S/C12H18N4O/c1-9-11(10(2)16(3)15-9)12(17)14-8-6-4-5-7-13/h4-6,8H2,1-3H3,(H,14,17)
InChIKeyWSRFAOULIZCCQQ-UHFFFAOYSA-N
XLogP1.46
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
N-(4-amino-4-hydroxyiminobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76952772
N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 54996295
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114309337
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
N-[1-(cyanomethyl)piperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 63627481
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
N-(2-amino-3-hydroxybutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 64541906
N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 79039754
N-[2-(4-aminopyrazol-1-yl)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 115319552

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 63297031) is N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCCCCC#N.
What is the InChIKey of N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is WSRFAOULIZCCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-11(10(2)16(3)15-9)12(17)14-8-6-4-5-7-13/h4-6,8H2,1-3H3,(H,14,17).
What are the key properties of N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 63297031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).