N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide

C16H18N4O — CID 60804474

IUPACN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide
SMILESCc1cc(NC(=O)CCn2cccn2)ccc1C#CCN
InChIInChI=1S/C16H18N4O/c1-13-12-15(6-5-14(13)4-2-8-17)19-16(21)7-11-20-10-3-9-18-20/h3,5-6,9-10,12H,7-8,11,17H2,1H3,(H,19,21)
InChIKeyYOGRZHOGLAVQSO-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.53
Rot. Bonds4

About N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide

N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide (PubChem CID 60804474) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide
PubChem CID60804474
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide
SMILESCc1cc(NC(=O)CCn2cccn2)ccc1C#CCN
InChIInChI=1S/C16H18N4O/c1-13-12-15(6-5-14(13)4-2-8-17)19-16(21)7-11-20-10-3-9-18-20/h3,5-6,9-10,12H,7-8,11,17H2,1H3,(H,19,21)
InChIKeyYOGRZHOGLAVQSO-UHFFFAOYSA-N
XLogP1.53
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.53
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-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide
CID 60804470
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-pyrazol-1-ylpropanamide
CID 63333811
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-pyrazol-1-ylpropanamide
CID 102821357
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
CID 62715474
N-(2,3-dimethylquinoxalin-6-yl)-3-pyrazol-1-ylpropanamide
CID 92596027
N-(3-ethylphenyl)-3-pyrazol-1-ylpropanamide
CID 46339322
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
CID 65214935
N-(3-bromo-5-methylphenyl)-3-pyrazol-1-ylpropanamide
CID 104939286
N-(3-carbamothioylphenyl)-3-pyrazol-1-ylpropanamide
CID 24703120
2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid
CID 115295864
N-(3-chloro-4-ethoxyphenyl)-3-pyrazol-1-ylpropanamide
CID 47352808
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide (CID 60804474) is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide is Cc1cc(NC(=O)CCn2cccn2)ccc1C#CCN.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide?
The InChIKey is YOGRZHOGLAVQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-13-12-15(6-5-14(13)4-2-8-17)19-16(21)7-11-20-10-3-9-18-20/h3,5-6,9-10,12H,7-8,11,17H2,1H3,(H,19,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide?
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide has a molecular weight of 282.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 60804474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).