(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C19H18N2OS — CID 19555048

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)s1
InChIInChI=1S/C19H18N2OS/c1-13-9-12-19(23-13)18(22)11-10-17-14(2)20-21(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3/b11-10+
InChIKeyLKZSSOBZWVXECH-ZHACJKMWSA-N
MW322.43 g/mol
LogP4.76
Rot. Bonds4

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555048) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID19555048
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)s1
InChIInChI=1S/C19H18N2OS/c1-13-9-12-19(23-13)18(22)11-10-17-14(2)20-21(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3/b11-10+
InChIKeyLKZSSOBZWVXECH-ZHACJKMWSA-N
XLogP4.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
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CID 10541113
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
CID 10808475
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071501
(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
CID 42997386
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555048) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)s1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is LKZSSOBZWVXECH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13-9-12-19(23-13)18(22)11-10-17-14(2)20-21(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3/b11-10+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).