3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide

C20H26N4O — CID 87024579

IUPAC3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C20H26N4O/c1-14(2)24(13-16-9-7-15(12-21)8-10-16)19(25)17-11-18(20(3,4)5)22-23(17)6/h7-11,14H,13H2,1-6H3
InChIKeyJAVOZRIWNSSCIN-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.64
Rot. Bonds4

About 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide

3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide (PubChem CID 87024579) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
PubChem CID87024579
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C20H26N4O/c1-14(2)24(13-16-9-7-15(12-21)8-10-16)19(25)17-11-18(20(3,4)5)22-23(17)6/h7-11,14H,13H2,1-6H3
InChIKeyJAVOZRIWNSSCIN-UHFFFAOYSA-N
XLogP3.64
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[(3-cyanophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 87015986
N-[(4-cyanophenyl)methyl]-2-methyl-1,3-dioxo-N-propan-2-ylisoindole-5-carboxamide
CID 86927009
3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 78893100
2-N-[(4-cyanophenyl)methyl]-2-N-propan-2-ylthiophene-2,4-dicarboxamide
CID 86866343
N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78853351
N-[(4-cyanophenyl)methyl]-N-propan-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 86931824
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1-pyridinyl)-N-propan-2-ylpropanamide
CID 86979650
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
N-[(4-cyanophenyl)methyl]-2-(4-formylphenoxy)-N-propan-2-ylacetamide
CID 78867603

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide (CID 87024579) is 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide is CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is JAVOZRIWNSSCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14(2)24(13-16-9-7-15(12-21)8-10-16)19(25)17-11-18(20(3,4)5)22-23(17)6/h7-11,14H,13H2,1-6H3.
What are the key properties of 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide?
3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(4-cyanophenyl)methyl]-1-methyl-N-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 87024579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).