N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline

C17H15N5O4 — CID 133411766

IUPACN-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
SMILESCn1cc(-c2cccc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cn1
InChIInChI=1S/C17H15N5O4/c1-20-11-14(10-19-20)13-4-2-3-12(7-13)9-18-16-6-5-15(21(23)24)8-17(16)22(25)26/h2-8,10-11,18H,9H2,1H3
InChIKeyISIQXMKAWFTNOL-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.52
Rot. Bonds6

About N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline

N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline (PubChem CID 133411766) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
PubChem CID133411766
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
SMILESCn1cc(-c2cccc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cn1
InChIInChI=1S/C17H15N5O4/c1-20-11-14(10-19-20)13-4-2-3-12(7-13)9-18-16-6-5-15(21(23)24)8-17(16)22(25)26/h2-8,10-11,18H,9H2,1H3
InChIKeyISIQXMKAWFTNOL-UHFFFAOYSA-N
XLogP3.52
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.52
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-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 133411678
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133411695
5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
CID 133411666
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
5-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-2-amine
CID 133411690
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
2,6-dimethyl-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyridine-3-carbonitrile
CID 133411675
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline?
The IUPAC name of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline (CID 133411766) is N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline is Cn1cc(-c2cccc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline?
The InChIKey is ISIQXMKAWFTNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-20-11-14(10-19-20)13-4-2-3-12(7-13)9-18-16-6-5-15(21(23)24)8-17(16)22(25)26/h2-8,10-11,18H,9H2,1H3.
What are the key properties of N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline?
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline has a molecular weight of 353.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline is sourced from PubChem (CID 133411766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).