(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

C12H13ClN4O — CID 19565491

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ncc(Cl)c1/C=C/C(=O)c1ccn(C)n1
InChIInChI=1S/C12H13ClN4O/c1-3-17-11(9(13)8-14-17)4-5-12(18)10-6-7-16(2)15-10/h4-8H,3H2,1-2H3/b5-4+
InChIKeyHSCHQVINXZYTNC-SNAWJCMRSA-N
MW264.72 g/mol
LogP2.19
Rot. Bonds4

About (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565491) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565491
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ncc(Cl)c1/C=C/C(=O)c1ccn(C)n1
InChIInChI=1S/C12H13ClN4O/c1-3-17-11(9(13)8-14-17)4-5-12(18)10-6-7-16(2)15-10/h4-8H,3H2,1-2H3/b5-4+
InChIKeyHSCHQVINXZYTNC-SNAWJCMRSA-N
XLogP2.19
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.19
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-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560733
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556800
(E)-1-(4-bromothiophen-2-yl)-3-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 19569650
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567426
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568875
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one
CID 19567442
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methylpyrazole-3-carboxamide
CID 19262605
(E)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564748
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565491) is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is CCn1ncc(Cl)c1/C=C/C(=O)c1ccn(C)n1.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is HSCHQVINXZYTNC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-3-17-11(9(13)8-14-17)4-5-12(18)10-6-7-16(2)15-10/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 264.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).