N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C15H15N3O2 — CID 63078905

IUPACN-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1C#CCCO)c1cn[nH]c1
InChIInChI=1S/C15H15N3O2/c19-8-4-3-6-12-5-1-2-7-13(12)9-16-15(20)14-10-17-18-11-14/h1-2,5,7,10-11,19H,4,8-9H2,(H,16,20)(H,17,18)
InChIKeyHCDHWJAKTARLOV-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.07
Rot. Bonds4

About N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 63078905) 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]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID63078905
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC NameN-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1C#CCCO)c1cn[nH]c1
InChIInChI=1S/C15H15N3O2/c19-8-4-3-6-12-5-1-2-7-13(12)9-16-15(20)14-10-17-18-11-14/h1-2,5,7,10-11,19H,4,8-9H2,(H,16,20)(H,17,18)
InChIKeyHCDHWJAKTARLOV-UHFFFAOYSA-N
XLogP1.07
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 60979424
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60787998
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 63080851
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801
5-fluoro-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyridine-2-carboxamide
CID 104639396
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidine-1-carboxamide
CID 79156733
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrazole-4-carboxamide
CID 81288128
N-[(2-fluoro-3-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 157071276
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215157
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide
CID 62212658
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 60975328

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 63078905) is N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccccc1C#CCCO)c1cn[nH]c1.
What is the InChIKey of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is HCDHWJAKTARLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-8-4-3-6-12-5-1-2-7-13(12)9-16-15(20)14-10-17-18-11-14/h1-2,5,7,10-11,19H,4,8-9H2,(H,16,20)(H,17,18).
What are the key properties of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 63078905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).