3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide

C18H22N4O — CID 87015986

IUPAC3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C18H22N4O/c1-18(2,3)16-10-15(22(5)20-16)17(23)21(4)12-14-8-6-7-13(9-14)11-19/h6-10H,12H2,1-5H3
InChIKeyCTLPNCITDAJQDP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.86
Rot. Bonds3

About 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide

3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 87015986) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
PubChem CID87015986
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C18H22N4O/c1-18(2,3)16-10-15(22(5)20-16)17(23)21(4)12-14-8-6-7-13(9-14)11-19/h6-10H,12H2,1-5H3
InChIKeyCTLPNCITDAJQDP-UHFFFAOYSA-N
XLogP2.86
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 78893100
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CID 87024579
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-5-hydroxy-N-methylpyridine-3-carboxamide
CID 63859996
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483
N-[(3-cyanophenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53498773
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide (CID 87015986) is 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide is CN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is CTLPNCITDAJQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-18(2,3)16-10-15(22(5)20-16)17(23)21(4)12-14-8-6-7-13(9-14)11-19/h6-10H,12H2,1-5H3.
What are the key properties of 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 87015986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).