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

C15H15N3O2 — CID 103121232

IUPACN-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C#CCCO)n1
InChIInChI=1S/C15H15N3O2/c1-18-10-9-14(17-18)15(20)16-13-8-3-2-6-12(13)7-4-5-11-19/h2-3,6,8-10,19H,5,11H2,1H3,(H,16,20)
InChIKeyWHTQGYSSCROJOQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.41
Rot. Bonds3

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

N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103121232) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID103121232
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C#CCCO)n1
InChIInChI=1S/C15H15N3O2/c1-18-10-9-14(17-18)15(20)16-13-8-3-2-6-12(13)7-4-5-11-19/h2-3,6,8-10,19H,5,11H2,1H3,(H,16,20)
InChIKeyWHTQGYSSCROJOQ-UHFFFAOYSA-N
XLogP1.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.41
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)phenyl]pyridine-2-carboxamide
CID 60804032
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrazole-3-carboxamide
CID 103121241
N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridazine-4-carboxamide
CID 104671798
4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60802662
3-fluoro-N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridine-4-carboxamide
CID 64949324
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
5-hydroxy-N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridine-3-carboxamide
CID 63852247
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121255
N-[2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 60803179
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 54922386
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
CID 60803351
N-[2-(4-hydroxybut-1-ynyl)phenyl]thiophene-3-carboxamide
CID 54923100

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide (CID 103121232) is N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C#CCCO)n1.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is WHTQGYSSCROJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-18-10-9-14(17-18)15(20)16-13-8-3-2-6-12(13)7-4-5-11-19/h2-3,6,8-10,19H,5,11H2,1H3,(H,16,20).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.41, 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)phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103121232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).