N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide

C16H17N3O2 — CID 82746553

IUPACN-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccc(C#CCCO)c(NC(=O)c2ccnn2C)c1
InChIInChI=1S/C16H17N3O2/c1-12-6-7-13(5-3-4-10-20)14(11-12)18-16(21)15-8-9-17-19(15)2/h6-9,11,20H,4,10H2,1-2H3,(H,18,21)
InChIKeyVOKPPIRQQSCKTI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.71
Rot. Bonds3

About N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide

N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 82746553) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
PubChem CID82746553
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccc(C#CCCO)c(NC(=O)c2ccnn2C)c1
InChIInChI=1S/C16H17N3O2/c1-12-6-7-13(5-3-4-10-20)14(11-12)18-16(21)15-8-9-17-19(15)2/h6-9,11,20H,4,10H2,1-2H3,(H,18,21)
InChIKeyVOKPPIRQQSCKTI-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82747563
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802676
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 54922908
4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60802662
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]oxolane-3-carboxamide
CID 82766198
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82766969
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802849
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802778
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
CID 82747691

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide (CID 82746553) is N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide is Cc1ccc(C#CCCO)c(NC(=O)c2ccnn2C)c1.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VOKPPIRQQSCKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-6-7-13(5-3-4-10-20)14(11-12)18-16(21)15-8-9-17-19(15)2/h6-9,11,20H,4,10H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 82746553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).