N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide

C16H17N3O2 — CID 115991498

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESCc1nn(C)cc1CNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C16H17N3O2/c1-12-14(11-19(2)18-12)10-17-16(21)15-8-4-3-6-13(15)7-5-9-20/h3-4,6,8,11,20H,9-10H2,1-2H3,(H,17,21)
InChIKeyJJUFPNPPLKKDCF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.00
Rot. Bonds3

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 115991498) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID115991498
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESCc1nn(C)cc1CNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C16H17N3O2/c1-12-14(11-19(2)18-12)10-17-16(21)15-8-4-3-6-13(15)7-5-9-20/h3-4,6,8,11,20H,9-10H2,1-2H3,(H,17,21)
InChIKeyJJUFPNPPLKKDCF-UHFFFAOYSA-N
XLogP1.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 115989224
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 112668766
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethoxybenzamide
CID 19288564
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 115991509
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 112670930
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-hydroxybenzamide
CID 107075896
2-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422353
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 112670100
N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 83115719
2-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 112668155
3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550436

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide (CID 115991498) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide is Cc1nn(C)cc1CNC(=O)c1ccccc1C#CCO.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is JJUFPNPPLKKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-14(11-19(2)18-12)10-17-16(21)15-8-4-3-6-13(15)7-5-9-20/h3-4,6,8,11,20H,9-10H2,1-2H3,(H,17,21).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 283.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 115991498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).