N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide

C13H23N3O2 — CID 103772900

IUPACN-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(C)(C)CCO
InChIInChI=1S/C13H23N3O2/c1-9-11(10(2)16(5)15-9)12(18)14-8-13(3,4)6-7-17/h17H,6-8H2,1-5H3,(H,14,18)
InChIKeyLWTKWEQQVPBRHG-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.18
Rot. Bonds5

About N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 103772900) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID103772900
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(C)(C)CCO
InChIInChI=1S/C13H23N3O2/c1-9-11(10(2)16(5)15-9)12(18)14-8-13(3,4)6-7-17/h17H,6-8H2,1-5H3,(H,14,18)
InChIKeyLWTKWEQQVPBRHG-UHFFFAOYSA-N
XLogP1.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-amino-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114148855
N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106142846
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
N-(4-hydroxy-2,2-dimethylbutyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 103825509
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
N-(4-hydroxy-2,2-dimethylbutyl)-5-methylpyrazine-2-carboxamide
CID 103772304
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
N-(2,3-dihydroxy-2-methylpropyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 66169014
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114757924
N-[(2R)-2-(1-benzofuran-2-yl)-2-hydroxypropyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 99999920

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 103772900) is N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC(C)(C)CCO.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is LWTKWEQQVPBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9-11(10(2)16(5)15-9)12(18)14-8-13(3,4)6-7-17/h17H,6-8H2,1-5H3,(H,14,18).
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 103772900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).