3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide

C25H25ClN4O3 — CID 78846173

IUPAC3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)Nc1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C25H25ClN4O3/c1-18-20(24(26)30(28-18)17-19-7-3-2-4-8-19)11-12-23(31)27-22-10-6-5-9-21(22)25(32)29-13-15-33-16-14-29/h2-12H,13-17H2,1H3,(H,27,31)
InChIKeyXYUNVMIBMPQHPW-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.02
Rot. Bonds6

About 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide

3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide (PubChem CID 78846173) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
PubChem CID78846173
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)Nc1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C25H25ClN4O3/c1-18-20(24(26)30(28-18)17-19-7-3-2-4-8-19)11-12-23(31)27-22-10-6-5-9-21(22)25(32)29-13-15-33-16-14-29/h2-12H,13-17H2,1H3,(H,27,31)
InChIKeyXYUNVMIBMPQHPW-UHFFFAOYSA-N
XLogP4.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 26274167
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616574
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-3-(2,6-dichlorophenyl)-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 94642545
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 38201554
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide (CID 78846173) is 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)Nc1ccccc1C(=O)N1CCOCC1.
What is the InChIKey of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The InChIKey is XYUNVMIBMPQHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-18-20(24(26)30(28-18)17-19-7-3-2-4-8-19)11-12-23(31)27-22-10-6-5-9-21(22)25(32)29-13-15-33-16-14-29/h2-12H,13-17H2,1H3,(H,27,31).
What are the key properties of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide has a molecular weight of 464.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 78846173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).