(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide

C19H22ClF2N3O — CID 43008027

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC(C)c2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C19H22ClF2N3O/c1-4-5-10-25-19(20)15(13(3)24-25)7-9-18(26)23-12(2)14-6-8-16(21)17(22)11-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,26)/b9-7+
InChIKeyARVPISYXZCHIHH-VQHVLOKHSA-N
MW381.85 g/mol
LogP4.81
Rot. Bonds7

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide (PubChem CID 43008027) has the molecular formula C19H22ClF2N3O and a molecular weight of 381.85 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
PubChem CID43008027
Molecular FormulaC19H22ClF2N3O
Molecular Weight381.85 g/mol
Exact Mass381.14
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC(C)c2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C19H22ClF2N3O/c1-4-5-10-25-19(20)15(13(3)24-25)7-9-18(26)23-12(2)14-6-8-16(21)17(22)11-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,26)/b9-7+
InChIKeyARVPISYXZCHIHH-VQHVLOKHSA-N
XLogP4.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 78780541

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide (CID 43008027) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NC(C)c2ccc(F)c(F)c2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide?
The InChIKey is ARVPISYXZCHIHH-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H22ClF2N3O/c1-4-5-10-25-19(20)15(13(3)24-25)7-9-18(26)23-12(2)14-6-8-16(21)17(22)11-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,26)/b9-7+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide has a molecular weight of 381.85 g/mol, XLogP of 4.81, 7 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-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 43008027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).