(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

C13H9Cl2N3O3 — CID 19544209

IUPAC(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C13H9Cl2N3O3/c1-17-7-11(18(20)21)13(16-17)12(19)5-3-8-2-4-9(14)6-10(8)15/h2-7H,1H3/b5-3+
InChIKeyDMZNEKFMCLDBOD-HWKANZROSA-N
MW326.14 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (PubChem CID 19544209) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
PubChem CID19544209
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C13H9Cl2N3O3/c1-17-7-11(18(20)21)13(16-17)12(19)5-3-8-2-4-9(14)6-10(8)15/h2-7H,1H3/b5-3+
InChIKeyDMZNEKFMCLDBOD-HWKANZROSA-N
XLogP3.53
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.53
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)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543640
(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 19543657
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263971
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19543642
1-(4-chloro-1-methylpyrazol-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4862993
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (CID 19544209) is (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is Cn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The InChIKey is DMZNEKFMCLDBOD-HWKANZROSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c1-17-7-11(18(20)21)13(16-17)12(19)5-3-8-2-4-9(14)6-10(8)15/h2-7H,1H3/b5-3+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one has a molecular weight of 326.14 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19544209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).