3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide

C12H21N3O2 — CID 78897064

IUPAC3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCCO
InChIInChI=1S/C12H21N3O2/c1-12(2,3)10-8-9(15(4)14-10)11(17)13-6-5-7-16/h8,16H,5-7H2,1-4H3,(H,13,17)
InChIKeyDAZJFULNUNTMQK-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.83
Rot. Bonds4

About 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide (PubChem CID 78897064) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
PubChem CID78897064
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCCO
InChIInChI=1S/C12H21N3O2/c1-12(2,3)10-8-9(15(4)14-10)11(17)13-6-5-7-16/h8,16H,5-7H2,1-4H3,(H,13,17)
InChIKeyDAZJFULNUNTMQK-UHFFFAOYSA-N
XLogP0.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-tert-butyl-N-(3-imidazol-1-ylpropyl)-1-methylpyrazole-5-carboxamide
CID 87023626
3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide
CID 119393784
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 110908840
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 119254613

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide (CID 78897064) is 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCCCO.
What is the InChIKey of 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is DAZJFULNUNTMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)10-8-9(15(4)14-10)11(17)13-6-5-7-16/h8,16H,5-7H2,1-4H3,(H,13,17).
What are the key properties of 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 239.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 78897064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).