(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one

C13H16N4O — CID 19563238

IUPAC(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2cnn(C)c2C)n1
InChIInChI=1S/C13H16N4O/c1-4-17-8-7-11(15-17)5-6-13(18)12-9-14-16(3)10(12)2/h5-9H,4H2,1-3H3/b6-5+
InChIKeyXBABKXUEITVMMB-AATRIKPKSA-N
MW244.30 g/mol
LogP1.84
Rot. Bonds4

About (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19563238) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19563238
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2cnn(C)c2C)n1
InChIInChI=1S/C13H16N4O/c1-4-17-8-7-11(15-17)5-6-13(18)12-9-14-16(3)10(12)2/h5-9H,4H2,1-3H3/b6-5+
InChIKeyXBABKXUEITVMMB-AATRIKPKSA-N
XLogP1.84
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551229
(Z)-1-(1,5-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19621426
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19551049
(E)-3-(1-ethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562866
2-[3-(1,5-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoic acid
CID 71833557
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
CID 167816958
3-(2-chloro-6-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866865
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19561498
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 166386338
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19563238) is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(/C=C/C(=O)c2cnn(C)c2C)n1.
What is the InChIKey of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is XBABKXUEITVMMB-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O/c1-4-17-8-7-11(15-17)5-6-13(18)12-9-14-16(3)10(12)2/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 244.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19563238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).