2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline

C11H10Cl2N4O2 — CID 103952611

IUPAC2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCn1cc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C11H10Cl2N4O2/c1-16-6-7(5-15-16)4-14-11-9(12)2-8(17(18)19)3-10(11)13/h2-3,5-6,14H,4H2,1H3
InChIKeyYVXSPMGJLXQTMC-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.25
Rot. Bonds4

About 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 103952611) has the molecular formula C11H10Cl2N4O2 and a molecular weight of 301.13 g/mol. Its IUPAC name is 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID103952611
Molecular FormulaC11H10Cl2N4O2
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Name2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCn1cc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C11H10Cl2N4O2/c1-16-6-7(5-15-16)4-14-11-9(12)2-8(17(18)19)3-10(11)13/h2-3,5-6,14H,4H2,1H3
InChIKeyYVXSPMGJLXQTMC-UHFFFAOYSA-N
XLogP3.25
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.25
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'}

Analyze 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
3-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 80908372
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
2,6-dibromo-4-chloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114208957
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600349

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline (CID 103952611) is 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline is Cn1cc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is YVXSPMGJLXQTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2/c1-16-6-7(5-15-16)4-14-11-9(12)2-8(17(18)19)3-10(11)13/h2-3,5-6,14H,4H2,1H3.
What are the key properties of 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 301.13 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 103952611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).