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

C11H10Cl2N4O — CID 19567442

IUPAC(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2c(Cl)cnn2C)n1
InChIInChI=1S/C11H10Cl2N4O/c1-16-6-8(13)11(15-16)10(18)4-3-9-7(12)5-14-17(9)2/h3-6H,1-2H3/b4-3+
InChIKeyVECJSPPRYLIVAO-ONEGZZNKSA-N
MW285.13 g/mol
LogP2.36
Rot. Bonds3

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

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one (PubChem CID 19567442) has the molecular formula C11H10Cl2N4O and a molecular weight of 285.13 g/mol. Its IUPAC name is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one
PubChem CID19567442
Molecular FormulaC11H10Cl2N4O
Molecular Weight285.13 g/mol
Exact Mass284.02
IUPAC Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2c(Cl)cnn2C)n1
InChIInChI=1S/C11H10Cl2N4O/c1-16-6-8(13)11(15-16)10(18)4-3-9-7(12)5-14-17(9)2/h3-6H,1-2H3/b4-3+
InChIKeyVECJSPPRYLIVAO-ONEGZZNKSA-N
XLogP2.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 52.36
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-bromo-1-ethylpyrazol-5-yl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567426
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557420
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829
1-(4-chloro-1-methylpyrazol-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4862993
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567338
4-[[5-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19567316
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567282
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 6211569
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543640

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one (CID 19567442) is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one is Cn1cc(Cl)c(C(=O)/C=C/c2c(Cl)cnn2C)n1.
What is the InChIKey of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one?
The InChIKey is VECJSPPRYLIVAO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10Cl2N4O/c1-16-6-8(13)11(15-16)10(18)4-3-9-7(12)5-14-17(9)2/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one?
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one has a molecular weight of 285.13 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 19567442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).