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

C13H16N4O — CID 19553066

IUPAC(E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1cn(C)nc1C
InChIInChI=1S/C13H16N4O/c1-4-17-12(7-8-14-17)13(18)6-5-11-9-16(3)15-10(11)2/h5-9H,4H2,1-3H3/b6-5+
InChIKeySHDZBVMAFYOVBP-AATRIKPKSA-N
MW244.30 g/mol
LogP1.84
Rot. Bonds4

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

(E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553066) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553066
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1cn(C)nc1C
InChIInChI=1S/C13H16N4O/c1-4-17-12(7-8-14-17)13(18)6-5-11-9-16(3)15-10(11)2/h5-9H,4H2,1-3H3/b6-5+
InChIKeySHDZBVMAFYOVBP-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19553066) is (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1nccc1C(=O)/C=C/c1cn(C)nc1C.
What is the InChIKey of (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is SHDZBVMAFYOVBP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O/c1-4-17-12(7-8-14-17)13(18)6-5-11-9-16(3)15-10(11)2/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-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)-3-(1,3-dimethylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).