4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline

C22H19N5O4S — CID 60605155

IUPAC4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
SMILESCS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O4S/c1-32(30,31)19-7-8-20(21(13-19)27(28)29)24-14-17-15-26(18-5-3-2-4-6-18)25-22(17)16-9-11-23-12-10-16/h2-13,15,24H,14H2,1H3
InChIKeyHKPPQCVTOUGBGJ-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.86
Rot. Bonds7

About 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline

4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline (PubChem CID 60605155) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
PubChem CID60605155
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
SMILESCS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O4S/c1-32(30,31)19-7-8-20(21(13-19)27(28)29)24-14-17-15-26(18-5-3-2-4-6-18)25-22(17)16-9-11-23-12-10-16/h2-13,15,24H,14H2,1H3
InChIKeyHKPPQCVTOUGBGJ-UHFFFAOYSA-N
XLogP3.86
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 60605140
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952
2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604555
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22203873
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline (CID 60605155) is 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline is CS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is HKPPQCVTOUGBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-32(30,31)19-7-8-20(21(13-19)27(28)29)24-14-17-15-26(18-5-3-2-4-6-18)25-22(17)16-9-11-23-12-10-16/h2-13,15,24H,14H2,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline?
4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 449.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 60605155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).