(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

C13H16N4O — CID 19565337

IUPAC(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccn(C)n2)c(C)n1
InChIInChI=1S/C13H16N4O/c1-4-17-9-11(10(2)14-17)5-6-13(18)12-7-8-16(3)15-12/h5-9H,4H2,1-3H3/b6-5+
InChIKeyLKVMVMRMVMJPDF-AATRIKPKSA-N
MW244.30 g/mol
LogP1.84
Rot. Bonds4

About (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565337) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565337
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccn(C)n2)c(C)n1
InChIInChI=1S/C13H16N4O/c1-4-17-9-11(10(2)14-17)5-6-13(18)12-7-8-16(3)15-12/h5-9H,4H2,1-3H3/b6-5+
InChIKeyLKVMVMRMVMJPDF-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

(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
CID 92860596
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enamide
CID 55268244
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 17129313
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19569717
(E)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491
(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19565354
(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one
CID 19565437
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565418
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565337) is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccn(C)n2)c(C)n1.
What is the InChIKey of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is LKVMVMRMVMJPDF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O/c1-4-17-9-11(10(2)14-17)5-6-13(18)12-7-8-16(3)15-12/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-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-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).