(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C14H12F3N3OS — CID 134026287

IUPAC(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCn1ccc(NC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3N3OS/c1-20-9-8-12(19-20)18-13(21)7-4-10-2-5-11(6-3-10)22-14(15,16)17/h2-9H,1H3,(H,18,19,21)/b7-4+
InChIKeyFRRQGRCNXUQSPF-QPJJXVBHSA-N
MW327.33 g/mol
LogP3.68
Rot. Bonds4

About (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 134026287) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID134026287
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCn1ccc(NC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3N3OS/c1-20-9-8-12(19-20)18-13(21)7-4-10-2-5-11(6-3-10)22-14(15,16)17/h2-9H,1H3,(H,18,19,21)/b7-4+
InChIKeyFRRQGRCNXUQSPF-QPJJXVBHSA-N
XLogP3.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 8810757
N-cyclopropyl-4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35747688
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 18092760
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 66929176
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 52550102
3-[4-[(1-methylpyrazol-3-yl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61205448
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
CID 134012371
N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 60810295
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
(E)-N-(1-methylpyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617501
(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 51934358

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 134026287) is (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is Cn1ccc(NC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)n1.
What is the InChIKey of (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is FRRQGRCNXUQSPF-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c1-20-9-8-12(19-20)18-13(21)7-4-10-2-5-11(6-3-10)22-14(15,16)17/h2-9H,1H3,(H,18,19,21)/b7-4+.
What are the key properties of (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 327.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 134026287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).