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

C14H12ClN3O3 — CID 19563476

IUPAC(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C14H12ClN3O3/c1-2-17-8-7-13(16-17)14(19)6-3-10-9-11(18(20)21)4-5-12(10)15/h3-9H,2H2,1H3/b6-3+
InChIKeyOSOUPTOJZVJUIZ-ZZXKWVIFSA-N
MW305.72 g/mol
LogP3.36
Rot. Bonds5

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

(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19563476) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19563476
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C14H12ClN3O3/c1-2-17-8-7-13(16-17)14(19)6-3-10-9-11(18(20)21)4-5-12(10)15/h3-9H,2H2,1H3/b6-3+
InChIKeyOSOUPTOJZVJUIZ-ZZXKWVIFSA-N
XLogP3.36
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-5-nitrophenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553243
(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19563446
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563331
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19563476) is (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is OSOUPTOJZVJUIZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-2-17-8-7-13(16-17)14(19)6-3-10-9-11(18(20)21)4-5-12(10)15/h3-9H,2H2,1H3/b6-3+.
What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 305.72 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19563476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).