N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide

C9H13N3O — CID 106033545

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnn(C)c1C
InChIInChI=1S/C9H13N3O/c1-4-9(13)10-5-8-6-11-12(3)7(8)2/h4,6H,1,5H2,2-3H3,(H,10,13)
InChIKeyOBCYQZVNOFRROK-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.53
Rot. Bonds3

About N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 106033545) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID106033545
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnn(C)c1C
InChIInChI=1S/C9H13N3O/c1-4-9(13)10-5-8-6-11-12(3)7(8)2/h4,6H,1,5H2,2-3H3,(H,10,13)
InChIKeyOBCYQZVNOFRROK-UHFFFAOYSA-N
XLogP0.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4,4-trimethylpent-2-enamide
CID 126801316
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19571682
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 106047441
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pentanamide
CID 106033595
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 844492
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 118118791
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
N-(2-aminoethyl)-N'-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 106033656
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
CID 106041077
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide (CID 106033545) is N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide is C=CC(=O)NCc1cnn(C)c1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is OBCYQZVNOFRROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-9(13)10-5-8-6-11-12(3)7(8)2/h4,6H,1,5H2,2-3H3,(H,10,13).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 106033545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).