N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide

C16H21N3O — CID 141162779

IUPACN-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)CCc1ccccc1NC(=O)c1cn[nH]c1
InChIInChI=1S/C16H21N3O/c1-16(2,3)9-8-12-6-4-5-7-14(12)19-15(20)13-10-17-18-11-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCVQNJVMLCZKUSJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.64
Rot. Bonds4

About N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide

N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 141162779) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID141162779
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)CCc1ccccc1NC(=O)c1cn[nH]c1
InChIInChI=1S/C16H21N3O/c1-16(2,3)9-8-12-6-4-5-7-14(12)19-15(20)13-10-17-18-11-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCVQNJVMLCZKUSJ-UHFFFAOYSA-N
XLogP3.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 61273892
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N-(2-aminophenyl)-1H-pyrazole-4-carboxamide
CID 43600055
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 63080851
N-(2-methoxy-3-pyridinyl)-1H-pyrazole-4-carboxamide
CID 60973003
N-[2-[(1H-pyrazol-4-ylamino)methyl]phenyl]acetamide
CID 66386649
2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 61259573
N-(2-imidazol-1-ylphenyl)-1H-pyrazole-4-carboxamide
CID 60967253
N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 58792449
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
N-[2-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-4-carboxamide
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CID 167869776

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide (CID 141162779) is N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide is CC(C)(C)CCc1ccccc1NC(=O)c1cn[nH]c1.
What is the InChIKey of N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is CVQNJVMLCZKUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,3)9-8-12-6-4-5-7-14(12)19-15(20)13-10-17-18-11-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide?
N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 141162779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).