(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

C17H17ClF3N3O — CID 26358254

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccc(F)c(F)c2F)c1Cl
InChIInChI=1S/C17H17ClF3N3O/c1-3-4-9-24-17(18)11(10(2)23-24)5-8-14(25)22-13-7-6-12(19)15(20)16(13)21/h5-8H,3-4,9H2,1-2H3,(H,22,25)/b8-5+
InChIKeyYWLPYQISXYPSFU-VMPITWQZSA-N
MW371.79 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (PubChem CID 26358254) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
PubChem CID26358254
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccc(F)c(F)c2F)c1Cl
InChIInChI=1S/C17H17ClF3N3O/c1-3-4-9-24-17(18)11(10(2)23-24)5-8-14(25)22-13-7-6-12(19)15(20)16(13)21/h5-8H,3-4,9H2,1-2H3,(H,22,25)/b8-5+
InChIKeyYWLPYQISXYPSFU-VMPITWQZSA-N
XLogP4.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 31494422
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CID 9092928
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
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CID 110886394
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (CID 26358254) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)Nc2ccc(F)c(F)c2F)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The InChIKey is YWLPYQISXYPSFU-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-3-4-9-24-17(18)11(10(2)23-24)5-8-14(25)22-13-7-6-12(19)15(20)16(13)21/h5-8H,3-4,9H2,1-2H3,(H,22,25)/b8-5+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide has a molecular weight of 371.79 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 26358254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).