3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide

C17H23N3O2 — CID 110908840

IUPAC3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccccc1CO
InChIInChI=1S/C17H23N3O2/c1-17(2,3)15-9-14(20(4)19-15)16(22)18-10-12-7-5-6-8-13(12)11-21/h5-9,21H,10-11H2,1-4H3,(H,18,22)
InChIKeySUMQTQFHDPLKTR-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds4

About 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 110908840) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID110908840
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccccc1CO
InChIInChI=1S/C17H23N3O2/c1-17(2,3)15-9-14(20(4)19-15)16(22)18-10-12-7-5-6-8-13(12)11-21/h5-9,21H,10-11H2,1-4H3,(H,18,22)
InChIKeySUMQTQFHDPLKTR-UHFFFAOYSA-N
XLogP2.14
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 119254613
5-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 71981631
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
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
3-tert-butyl-1-methyl-N-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 139656053
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
3-tert-butyl-1-methyl-N'-(1-methylpyrrole-2-carbonyl)pyrazole-5-carbohydrazide
CID 87033202
3-tert-butyl-1-methyl-N-naphthalen-2-ylpyrazole-5-carboxamide
CID 78893081

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide (CID 110908840) is 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccccc1CO.
What is the InChIKey of 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is SUMQTQFHDPLKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)15-9-14(20(4)19-15)16(22)18-10-12-7-5-6-8-13(12)11-21/h5-9,21H,10-11H2,1-4H3,(H,18,22).
What are the key properties of 3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.14, 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-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 110908840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).