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

C17H16N4O2 — CID 133375415

IUPACN-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
SMILESCc1ccn(-c2ccccc2CNc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H16N4O2/c1-13-10-11-20(19-13)16-8-4-2-6-14(16)12-18-15-7-3-5-9-17(15)21(22)23/h2-11,18H,12H2,1H3
InChIKeyRHLUOYROQDWJCI-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.70
Rot. Bonds5

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

N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline (PubChem CID 133375415) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
PubChem CID133375415
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
SMILESCc1ccn(-c2ccccc2CNc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H16N4O2/c1-13-10-11-20(19-13)16-8-4-2-6-14(16)12-18-15-7-3-5-9-17(15)21(22)23/h2-11,18H,12H2,1H3
InChIKeyRHLUOYROQDWJCI-UHFFFAOYSA-N
XLogP3.70
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3-methylsulfonyl-2-nitroaniline
CID 133414488
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
6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133375266
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 133375460
4-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]benzonitrile
CID 133375330
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785458
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
CID 62744008

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline?
The IUPAC name of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline (CID 133375415) is N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline.
What is the SMILES notation for N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline?
The canonical SMILES for N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline is Cc1ccn(-c2ccccc2CNc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline?
The InChIKey is RHLUOYROQDWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13-10-11-20(19-13)16-8-4-2-6-14(16)12-18-15-7-3-5-9-17(15)21(22)23/h2-11,18H,12H2,1H3.
What are the key properties of N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline?
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline has a molecular weight of 308.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline is sourced from PubChem (CID 133375415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).