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

C17H19ClN2O — CID 19567411

IUPAC(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H19ClN2O/c1-17(2,3)13-8-5-12(6-9-13)7-10-15(21)16-14(18)11-20(4)19-16/h5-11H,1-4H3/b10-7+
InChIKeyIVKJALFPYIQHLP-JXMROGBWSA-N
MW302.81 g/mol
LogP4.27
Rot. Bonds3

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

(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19567411) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19567411
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc(Cl)c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H19ClN2O/c1-17(2,3)13-8-5-12(6-9-13)7-10-15(21)16-14(18)11-20(4)19-16/h5-11H,1-4H3/b10-7+
InChIKeyIVKJALFPYIQHLP-JXMROGBWSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829
(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-(4-chloro-1-methylpyrazol-5-yl)prop-2-en-1-one
CID 19567442
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19567244
1-(4-chloro-1-methylpyrazol-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4862993
(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)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19567364
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567406
(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 14931566
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567426

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19567411) is (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one is Cn1cc(Cl)c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is IVKJALFPYIQHLP-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-17(2,3)13-8-5-12(6-9-13)7-10-15(21)16-14(18)11-20(4)19-16/h5-11H,1-4H3/b10-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 302.81 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19567411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).