1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone

C22H28ClN5O3 — CID 42285817

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(=O)N2CCOCC2)n(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C22H28ClN5O3/c1-16-3-4-18(23)14-19(16)25-5-7-26(8-6-25)21(29)15-28-20(13-17(2)24-28)22(30)27-9-11-31-12-10-27/h3-4,13-14H,5-12,15H2,1-2H3
InChIKeyYIILSEPVXQKFCV-UHFFFAOYSA-N
MW445.95 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone (PubChem CID 42285817) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone
PubChem CID42285817
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(=O)N2CCOCC2)n(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C22H28ClN5O3/c1-16-3-4-18(23)14-19(16)25-5-7-26(8-6-25)21(29)15-28-20(13-17(2)24-28)22(30)27-9-11-31-12-10-27/h3-4,13-14H,5-12,15H2,1-2H3
InChIKeyYIILSEPVXQKFCV-UHFFFAOYSA-N
XLogP1.97
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 20948373
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethylpyridazin-3-one
CID 121066902
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90606109
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[3-[(4-fluorophenyl)methyl]-1,2-oxazol-5-yl]methanone
CID 42211682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone (CID 42285817) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone is Cc1cc(C(=O)N2CCOCC2)n(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone?
The InChIKey is YIILSEPVXQKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-16-3-4-18(23)14-19(16)25-5-7-26(8-6-25)21(29)15-28-20(13-17(2)24-28)22(30)27-9-11-31-12-10-27/h3-4,13-14H,5-12,15H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone has a molecular weight of 445.95 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 42285817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).