(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide

C24H33ClN4O2 — CID 134024205

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C24H33ClN4O2/c1-17-14-28(15-18(2)31-17)13-7-12-26-24(30)11-10-22-19(3)27-29(20(22)4)16-21-8-5-6-9-23(21)25/h5-6,8-11,17-18H,7,12-16H2,1-4H3,(H,26,30)/b11-10+
InChIKeyBSPSQJILURVUNI-ZHACJKMWSA-N
MW445.01 g/mol
LogP3.83
Rot. Bonds8

About (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide (PubChem CID 134024205) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
PubChem CID134024205
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C24H33ClN4O2/c1-17-14-28(15-18(2)31-17)13-7-12-26-24(30)11-10-22-19(3)27-29(20(22)4)16-21-8-5-6-9-23(21)25/h5-6,8-11,17-18H,7,12-16H2,1-4H3,(H,26,30)/b11-10+
InChIKeyBSPSQJILURVUNI-ZHACJKMWSA-N
XLogP3.83
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 25296433
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 78876343
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 126795212
N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591691
methyl 2-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-4-methylpentanoate
CID 55428260
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 27163435
(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 40674443

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide (CID 134024205) is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NCCCN1CC(C)OC(C)C1.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide?
The InChIKey is BSPSQJILURVUNI-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-17-14-28(15-18(2)31-17)13-7-12-26-24(30)11-10-22-19(3)27-29(20(22)4)16-21-8-5-6-9-23(21)25/h5-6,8-11,17-18H,7,12-16H2,1-4H3,(H,26,30)/b11-10+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide?
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide has a molecular weight of 445.01 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 134024205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).