4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine

C11H12ClN5O2 — CID 104839420

IUPAC4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(CNc2cccc(Cl)c2[N+](=O)[O-])c1N
InChIInChI=1S/C11H12ClN5O2/c1-16-11(13)7(6-15-16)5-14-9-4-2-3-8(12)10(9)17(18)19/h2-4,6,14H,5,13H2,1H3
InChIKeyXZAJMBVIKHEDSG-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.18
Rot. Bonds4

About 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine

4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (PubChem CID 104839420) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
PubChem CID104839420
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(CNc2cccc(Cl)c2[N+](=O)[O-])c1N
InChIInChI=1S/C11H12ClN5O2/c1-16-11(13)7(6-15-16)5-14-9-4-2-3-8(12)10(9)17(18)19/h2-4,6,14H,5,13H2,1H3
InChIKeyXZAJMBVIKHEDSG-UHFFFAOYSA-N
XLogP2.18
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
CID 79523799
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-6-nitrobenzamide
CID 79531423
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzamide
CID 79524482
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79529330
4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 103594222

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (CID 104839420) is 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is Cn1ncc(CNc2cccc(Cl)c2[N+](=O)[O-])c1N.
What is the InChIKey of 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The InChIKey is XZAJMBVIKHEDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-16-11(13)7(6-15-16)5-14-9-4-2-3-8(12)10(9)17(18)19/h2-4,6,14H,5,13H2,1H3.
What are the key properties of 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine has a molecular weight of 281.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 104839420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).