N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline

C18H18N4O4S — CID 133414488

IUPACN-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccn(-c2ccccc2CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H18N4O4S/c1-13-10-11-21(20-13)16-8-4-3-6-14(16)12-19-15-7-5-9-17(27(2,25)26)18(15)22(23)24/h3-11,19H,12H2,1-2H3
InChIKeyPGFRXHUMLRGOOO-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.10
Rot. Bonds6

About N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline

N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133414488) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133414488
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccn(-c2ccccc2CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H18N4O4S/c1-13-10-11-21(20-13)16-8-4-3-6-14(16)12-19-15-7-5-9-17(27(2,25)26)18(15)22(23)24/h3-11,19H,12H2,1-2H3
InChIKeyPGFRXHUMLRGOOO-UHFFFAOYSA-N
XLogP3.10
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133375415
1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133375375
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline
CID 133414537
2-methylsulfonyl-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133270594
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 133375460
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393791
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one
CID 133414163
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (CID 133414488) is N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is Cc1ccn(-c2ccccc2CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])n1.
What is the InChIKey of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is PGFRXHUMLRGOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-13-10-11-21(20-13)16-8-4-3-6-14(16)12-19-15-7-5-9-17(27(2,25)26)18(15)22(23)24/h3-11,19H,12H2,1-2H3.
What are the key properties of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 386.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133414488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).