(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one

C18H20ClN3O2 — CID 26274167

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C18H20ClN3O2/c1-14-16(7-8-17(23)21-9-11-24-12-10-21)18(19)22(20-14)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3/b8-7+
InChIKeyPJUFDDGYHQOJTL-BQYQJAHWSA-N
MW345.83 g/mol
LogP2.77
Rot. Bonds4

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 26274167) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID26274167
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C18H20ClN3O2/c1-14-16(7-8-17(23)21-9-11-24-12-10-21)18(19)22(20-14)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3/b8-7+
InChIKeyPJUFDDGYHQOJTL-BQYQJAHWSA-N
XLogP2.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.77
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

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 78846173
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
(2-morpholin-4-yl-2-oxoethyl) (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2547024
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687400
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one (CID 26274167) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is PJUFDDGYHQOJTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-14-16(7-8-17(23)21-9-11-24-12-10-21)18(19)22(20-14)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3/b8-7+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 345.83 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 26274167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).