2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one

C22H22Cl2N4O4 — CID 92760992

IUPAC2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
SMILESCn1ncc(C(=O)N2CCN(Cc3cc(=O)c(OCc4ccccc4Cl)co3)CC2)c1Cl
InChIInChI=1S/C22H22Cl2N4O4/c1-26-21(24)17(11-25-26)22(30)28-8-6-27(7-9-28)12-16-10-19(29)20(14-31-16)32-13-15-4-2-3-5-18(15)23/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKeyYKAIBMZLQUSIBL-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.22
Rot. Bonds6

About 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one

2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one (PubChem CID 92760992) has the molecular formula C22H22Cl2N4O4 and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
PubChem CID92760992
Molecular FormulaC22H22Cl2N4O4
Molecular Weight477.35 g/mol
Exact Mass476.10
IUPAC Name2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
SMILESCn1ncc(C(=O)N2CCN(Cc3cc(=O)c(OCc4ccccc4Cl)co3)CC2)c1Cl
InChIInChI=1S/C22H22Cl2N4O4/c1-26-21(24)17(11-25-26)22(30)28-8-6-27(7-9-28)12-16-10-19(29)20(14-31-16)32-13-15-4-2-3-5-18(15)23/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKeyYKAIBMZLQUSIBL-UHFFFAOYSA-N
XLogP3.22
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084044
2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 46084049
5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92761669
5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 46084039
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
CID 46103532
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
[2-[(2-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856709
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 46103527
5-[(2-chlorophenyl)methoxy]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyran-4-one
CID 7541832
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
5-[(2-fluorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 7178644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one (CID 92760992) is 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one is Cn1ncc(C(=O)N2CCN(Cc3cc(=O)c(OCc4ccccc4Cl)co3)CC2)c1Cl.
What is the InChIKey of 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
The InChIKey is YKAIBMZLQUSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4/c1-26-21(24)17(11-25-26)22(30)28-8-6-27(7-9-28)12-16-10-19(29)20(14-31-16)32-13-15-4-2-3-5-18(15)23/h2-5,10-11,14H,6-9,12-13H2,1H3.
What are the key properties of 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one has a molecular weight of 477.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 92760992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).