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

C14H14N4O — CID 60822281

IUPAC3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(C#CCN)c2)cn1
InChIInChI=1S/C14H14N4O/c1-18-10-13(9-16-18)17-14(19)12-6-2-4-11(8-12)5-3-7-15/h2,4,6,8-10H,7,15H2,1H3,(H,17,19)
InChIKeyDRHOOPRRWMOSBC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.98
Rot. Bonds2

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

3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 60822281) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID60822281
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(C#CCN)c2)cn1
InChIInChI=1S/C14H14N4O/c1-18-10-13(9-16-18)17-14(19)12-6-2-4-11(8-12)5-3-7-15/h2,4,6,8-10H,7,15H2,1H3,(H,17,19)
InChIKeyDRHOOPRRWMOSBC-UHFFFAOYSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.98
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-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60817007
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61439785
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79046247
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779
3-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)benzamide
CID 113485892
3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389091
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide (CID 60822281) is 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide is Cn1cc(NC(=O)c2cccc(C#CCN)c2)cn1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is DRHOOPRRWMOSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-18-10-13(9-16-18)17-14(19)12-6-2-4-11(8-12)5-3-7-15/h2,4,6,8-10H,7,15H2,1H3,(H,17,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 254.29 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 60822281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).