3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide

C17H23N3O2 — CID 126810268

IUPAC3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(CO)c2)cnn1CCC(C)C
InChIInChI=1S/C17H23N3O2/c1-12(2)7-8-20-13(3)16(10-18-20)19-17(22)15-6-4-5-14(9-15)11-21/h4-6,9-10,12,21H,7-8,11H2,1-3H3,(H,19,22)
InChIKeyDIAYBXPLLMBELL-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.98
Rot. Bonds6

About 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide

3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide (PubChem CID 126810268) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide
PubChem CID126810268
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(CO)c2)cnn1CCC(C)C
InChIInChI=1S/C17H23N3O2/c1-12(2)7-8-20-13(3)16(10-18-20)19-17(22)15-6-4-5-14(9-15)11-21/h4-6,9-10,12,21H,7-8,11H2,1-3H3,(H,19,22)
InChIKeyDIAYBXPLLMBELL-UHFFFAOYSA-N
XLogP2.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide (CID 126810268) is 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide is Cc1c(NC(=O)c2cccc(CO)c2)cnn1CCC(C)C.
What is the InChIKey of 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide?
The InChIKey is DIAYBXPLLMBELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)7-8-20-13(3)16(10-18-20)19-17(22)15-6-4-5-14(9-15)11-21/h4-6,9-10,12,21H,7-8,11H2,1-3H3,(H,19,22).
What are the key properties of 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide?
3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide has a molecular weight of 301.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[5-methyl-1-(3-methylbutyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 126810268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).