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

C14H17ClN4O — CID 19541012

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2c(Cl)cnn2CC)c1C
InChIInChI=1S/C14H17ClN4O/c1-4-18-10(3)11(8-16-18)14(20)7-6-13-12(15)9-17-19(13)5-2/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyLQECAQAMBPCPLC-VOTSOKGWSA-N
MW292.77 g/mol
LogP2.98
Rot. Bonds5

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

(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19541012) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19541012
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2c(Cl)cnn2CC)c1C
InChIInChI=1S/C14H17ClN4O/c1-4-18-10(3)11(8-16-18)14(20)7-6-13-12(15)9-17-19(13)5-2/h6-9H,4-5H2,1-3H3/b7-6+
InChIKeyLQECAQAMBPCPLC-VOTSOKGWSA-N
XLogP2.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.98
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-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568875
(E)-1-(4-bromothiophen-2-yl)-3-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 19569650
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560733
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
(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)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564748

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 19541012) is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2c(Cl)cnn2CC)c1C.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is LQECAQAMBPCPLC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-4-18-10(3)11(8-16-18)14(20)7-6-13-12(15)9-17-19(13)5-2/h6-9H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 292.77 g/mol, XLogP of 2.98, 5 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-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19541012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).