3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide

C15H15N3O2 — CID 60817007

IUPAC3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(C#CCCO)c2)cn1
InChIInChI=1S/C15H15N3O2/c1-18-11-14(10-16-18)17-15(20)13-7-4-6-12(9-13)5-2-3-8-19/h4,6-7,9-11,19H,3,8H2,1H3,(H,17,20)
InChIKeyZCLNLPATMQXMBC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.41
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide

3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 60817007) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID60817007
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(C#CCCO)c2)cn1
InChIInChI=1S/C15H15N3O2/c1-18-11-14(10-16-18)17-15(20)13-7-4-6-12(9-13)5-2-3-8-19/h4,6-7,9-11,19H,3,8H2,1H3,(H,17,20)
InChIKeyZCLNLPATMQXMBC-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

3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60822281
3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 66482445
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
CID 60817360
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 106279754
3-[(4-ethoxyphenyl)sulfanylamino]-N-(1-methylpyrazol-4-yl)benzamide
CID 170976851
1-methyl-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 18146246
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020
3-chloro-4-iodo-N-(1-methylpyrazol-4-yl)benzamide
CID 103734986
N-(2,3-dimethylcyclopentyl)-3-(4-hydroxybut-1-ynyl)benzamide
CID 64921078
3-imidazol-1-yl-N-(1-methylpyrazol-4-yl)benzamide
CID 155948039

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide (CID 60817007) is 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide is Cn1cc(NC(=O)c2cccc(C#CCCO)c2)cn1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is ZCLNLPATMQXMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-18-11-14(10-16-18)17-15(20)13-7-4-6-12(9-13)5-2-3-8-19/h4,6-7,9-11,19H,3,8H2,1H3,(H,17,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide 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 3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 60817007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).