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

C13H16N4O — CID 19565535

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cnn(C)c2C)n(C)n1
InChIInChI=1S/C13H16N4O/c1-9-7-12(17(4)15-9)13(18)6-5-11-8-14-16(3)10(11)2/h5-8H,1-4H3/b6-5+
InChIKeyHVEOAHUDDAJTEU-AATRIKPKSA-N
MW244.30 g/mol
LogP1.67
Rot. Bonds3

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

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565535) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565535
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cnn(C)c2C)n(C)n1
InChIInChI=1S/C13H16N4O/c1-9-7-12(17(4)15-9)13(18)6-5-11-8-14-16(3)10(11)2/h5-8H,1-4H3/b6-5+
InChIKeyHVEOAHUDDAJTEU-AATRIKPKSA-N
XLogP1.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.67
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-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
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CID 5374061
3-(1,5-dimethylpyrazol-4-yl)-N,N-dimethylprop-2-enamide
CID 138114943
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17023046
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543640
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 5062474
(Z)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 92956762
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565225
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
CID 171131463
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 109468535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (CID 19565535) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cnn(C)c2C)n(C)n1.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is HVEOAHUDDAJTEU-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-7-12(17(4)15-9)13(18)6-5-11-8-14-16(3)10(11)2/h5-8H,1-4H3/b6-5+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 244.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).