[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone

C19H21N7O6S — CID 19473125

IUPAC[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccccc4[N+](=O)[O-])n3)CC2)cn1
InChIInChI=1S/C19H21N7O6S/c1-22-13-15(12-20-22)33(30,31)25-10-8-23(9-11-25)19(27)16-6-7-24(21-16)14-32-18-5-3-2-4-17(18)26(28)29/h2-7,12-13H,8-11,14H2,1H3
InChIKeyPGWHWEUVROLDEI-UHFFFAOYSA-N
MW475.49 g/mol
LogP0.71
Rot. Bonds7

About [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone

[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19473125) has the molecular formula C19H21N7O6S and a molecular weight of 475.49 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19473125
Molecular FormulaC19H21N7O6S
Molecular Weight475.49 g/mol
Exact Mass475.13
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccccc4[N+](=O)[O-])n3)CC2)cn1
InChIInChI=1S/C19H21N7O6S/c1-22-13-15(12-20-22)33(30,31)25-10-8-23(9-11-25)19(27)16-6-7-24(21-16)14-32-18-5-3-2-4-17(18)26(28)29/h2-7,12-13H,8-11,14H2,1H3
InChIKeyPGWHWEUVROLDEI-UHFFFAOYSA-N
XLogP0.71
TPSA145.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472864
[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472531
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 19473113
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate
CID 19290173
2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536119
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone (CID 19473125) is [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone is Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccn(COc4ccccc4[N+](=O)[O-])n3)CC2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is PGWHWEUVROLDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O6S/c1-22-13-15(12-20-22)33(30,31)25-10-8-23(9-11-25)19(27)16-6-7-24(21-16)14-32-18-5-3-2-4-17(18)26(28)29/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 475.49 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19473125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).