(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C21H20F2N4O2S — CID 19543270

IUPAC(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C21H20F2N4O2S/c1-13-8-17(20(22)23)26-21(25-13)30-12-15-9-14(5-7-19(15)29-3)4-6-18(28)16-10-24-27(2)11-16/h4-11,20H,12H2,1-3H3/b6-4+
InChIKeyNOMLWZMEJZMMBQ-GQCTYLIASA-N
MW430.48 g/mol
LogP4.65
Rot. Bonds8

About (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543270) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543270
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C21H20F2N4O2S/c1-13-8-17(20(22)23)26-21(25-13)30-12-15-9-14(5-7-19(15)29-3)4-6-18(28)16-10-24-27(2)11-16/h4-11,20H,12H2,1-3H3/b6-4+
InChIKeyNOMLWZMEJZMMBQ-GQCTYLIASA-N
XLogP4.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556513
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 71944825
6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 19565006
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
6-(difluoromethyl)-2-[[2-methoxy-5-[(E)-3-(1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 19565374
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543253
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543270) is (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1CSc1nc(C)cc(C(F)F)n1.
What is the InChIKey of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NOMLWZMEJZMMBQ-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-13-8-17(20(22)23)26-21(25-13)30-12-15-9-14(5-7-19(15)29-3)4-6-18(28)16-10-24-27(2)11-16/h4-11,20H,12H2,1-3H3/b6-4+.
What are the key properties of (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 430.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).