[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone

C23H24N4O4 — CID 86971344

IUPAC[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(COc3ccccc3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C23H24N4O4/c1-25-15-21(22(24-25)18-9-11-19(12-10-18)27(29)30)23(28)26-13-5-6-17(14-26)16-31-20-7-3-2-4-8-20/h2-4,7-12,15,17H,5-6,13-14,16H2,1H3
InChIKeyXVSKTGNGYVDQHX-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.93
Rot. Bonds6

About [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone (PubChem CID 86971344) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
PubChem CID86971344
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(COc3ccccc3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C23H24N4O4/c1-25-15-21(22(24-25)18-9-11-19(12-10-18)27(29)30)23(28)26-13-5-6-17(14-26)16-31-20-7-3-2-4-8-20/h2-4,7-12,15,17H,5-6,13-14,16H2,1H3
InChIKeyXVSKTGNGYVDQHX-UHFFFAOYSA-N
XLogP3.93
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958410
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195
3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688376
[(3R)-3-aminopiperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 124594316
2-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-3-yl]methoxy]pyridine-4-carbonitrile
CID 139023067
furan-2-yl-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110410357
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone (CID 86971344) is [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone is Cn1cc(C(=O)N2CCCC(COc3ccccc3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The InChIKey is XVSKTGNGYVDQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-25-15-21(22(24-25)18-9-11-19(12-10-18)27(29)30)23(28)26-13-5-6-17(14-26)16-31-20-7-3-2-4-8-20/h2-4,7-12,15,17H,5-6,13-14,16H2,1H3.
What are the key properties of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone has a molecular weight of 420.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86971344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).