3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one

C14H17N3O2 — CID 138634703

IUPAC3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one
SMILESCc1[nH]ncc1/C=C/C(=O)N1CC(C)(C)C=CC1=O
InChIInChI=1S/C14H17N3O2/c1-10-11(8-15-16-10)4-5-12(18)17-9-14(2,3)7-6-13(17)19/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+
InChIKeyOADXMCQUBQDWNI-SNAWJCMRSA-N
MW259.31 g/mol
LogP1.68
Rot. Bonds2

About 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one

3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one (PubChem CID 138634703) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one
PubChem CID138634703
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one
SMILESCc1[nH]ncc1/C=C/C(=O)N1CC(C)(C)C=CC1=O
InChIInChI=1S/C14H17N3O2/c1-10-11(8-15-16-10)4-5-12(18)17-9-14(2,3)7-6-13(17)19/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+
InChIKeyOADXMCQUBQDWNI-SNAWJCMRSA-N
XLogP1.68
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.68
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-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide
CID 169465388
N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide
CID 170488611
(3E,4E)-4-butan-2-ylidene-6-[(3E)-4-fluoro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dien-2-yl]-1-methyl-3-propylidenepyridin-2-one
CID 176707690
1-[5-(4-methyl-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 89750063
1-[4-(4-methyl-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 89750078
2,2-dimethyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
CID 126731813
2-methyl-N-[(E,2S)-3-oxo-5-(1H-pyrazol-5-yl)pent-4-en-2-yl]propanamide
CID 126732379
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-(1H-pyrazol-4-yl)pyridin-2-one
CID 129212277
(E)-N-[1-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]-2-methylidene-4-(1-prop-2-enoylazetidin-3-yl)pent-3-enamide
CID 135271297
6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,5-dihydropyrazolo[4,5-c]pyridin-4-one
CID 135749066
1-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138634709
1-[3-(1H-pyrazol-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138634711

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one?
The IUPAC name of 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one (CID 138634703) is 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one.
What is the SMILES notation for 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one?
The canonical SMILES for 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one is Cc1[nH]ncc1/C=C/C(=O)N1CC(C)(C)C=CC1=O.
What is the InChIKey of 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one?
The InChIKey is OADXMCQUBQDWNI-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-11(8-15-16-10)4-5-12(18)17-9-14(2,3)7-6-13(17)19/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one?
3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one has a molecular weight of 259.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2H-pyridin-6-one is sourced from PubChem (CID 138634703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).