1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide

C16H17N3O — CID 78873764

IUPAC1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide
SMILESC#CCNC(=O)c1cnn(Cc2ccccc2)c1CC
InChIInChI=1S/C16H17N3O/c1-3-10-17-16(20)14-11-18-19(15(14)4-2)12-13-8-6-5-7-9-13/h1,5-9,11H,4,10,12H2,2H3,(H,17,20)
InChIKeyKHTXFCGWTXKUKJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.86
Rot. Bonds5

About 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide

1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide (PubChem CID 78873764) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide
PubChem CID78873764
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide
SMILESC#CCNC(=O)c1cnn(Cc2ccccc2)c1CC
InChIInChI=1S/C16H17N3O/c1-3-10-17-16(20)14-11-18-19(15(14)4-2)12-13-8-6-5-7-9-13/h1,5-9,11H,4,10,12H2,2H3,(H,17,20)
InChIKeyKHTXFCGWTXKUKJ-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-ethyl-N-(2-phenoxyethyl)pyrazole-4-carboxamide
CID 78873047
2-benzyl-3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525129
1-benzyl-5-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 78874296
1-benzyl-N-(3-ethoxypropyl)-5-ethylpyrazole-4-carboxamide
CID 78872514
1-benzyl-N-[2-(2,6-difluorophenyl)ethyl]-5-ethylpyrazole-4-carboxamide
CID 78892567
1-benzyl-N-[[4-(ethoxymethyl)phenyl]methyl]-5-ethylpyrazole-4-carboxamide
CID 78872826
1-benzyl-5-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 78873007
1-benzyl-5-ethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 78902129
1-benzyl-5-ethyl-N-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide
CID 110890160
3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]butanoic acid
CID 119347896
1-benzyl-N-cyclopentyl-5-ethylpyrazole-4-carboxamide
CID 78874188
1-benzyl-N-(2-bromophenyl)-5-ethylpyrazole-4-carboxamide
CID 78874152

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide (CID 78873764) is 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide is C#CCNC(=O)c1cnn(Cc2ccccc2)c1CC.
What is the InChIKey of 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide?
The InChIKey is KHTXFCGWTXKUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-3-10-17-16(20)14-11-18-19(15(14)4-2)12-13-8-6-5-7-9-13/h1,5-9,11H,4,10,12H2,2H3,(H,17,20).
What are the key properties of 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide?
1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide is sourced from PubChem (CID 78873764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).