2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one

C26H31ClN4O4 — CID 46084049

IUPAC2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1
InChIInChI=1S/C26H31ClN4O4/c1-26(2,3)24-14-21(29(4)28-24)25(33)31-11-9-30(10-12-31)15-19-13-22(32)23(17-34-19)35-16-18-7-5-6-8-20(18)27/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChIKeyVZAZJHAELSFJFZ-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.86
Rot. Bonds6

About 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one

2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one (PubChem CID 46084049) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
PubChem CID46084049
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1
InChIInChI=1S/C26H31ClN4O4/c1-26(2,3)24-14-21(29(4)28-24)25(33)31-11-9-30(10-12-31)15-19-13-22(32)23(17-34-19)35-16-18-7-5-6-8-20(18)27/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChIKeyVZAZJHAELSFJFZ-UHFFFAOYSA-N
XLogP3.86
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 92760992
5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084044
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
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
5-[(2-chlorophenyl)methoxy]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyran-4-one
CID 7541832
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78893119
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
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[(2-fluorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 7178644
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754590

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one (CID 46084049) is 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1.
What is the InChIKey of 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
The InChIKey is VZAZJHAELSFJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-26(2,3)24-14-21(29(4)28-24)25(33)31-11-9-30(10-12-31)15-19-13-22(32)23(17-34-19)35-16-18-7-5-6-8-20(18)27/h5-8,13-14,17H,9-12,15-16H2,1-4H3.
What are the key properties of 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one?
2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one has a molecular weight of 499.01 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46084049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).