3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile

C11H8ClN5O2 — CID 12888773

IUPAC3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(Nc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8ClN5O2/c1-16-6-7(5-13)11(15-16)14-9-3-2-8(12)4-10(9)17(18)19/h2-4,6H,1H3,(H,14,15)
InChIKeyXDQHZVOYUQKDCM-UHFFFAOYSA-N
MW277.67 g/mol
LogP2.60
Rot. Bonds3

About 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile

3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile (PubChem CID 12888773) has the molecular formula C11H8ClN5O2 and a molecular weight of 277.67 g/mol. Its IUPAC name is 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
PubChem CID12888773
Molecular FormulaC11H8ClN5O2
Molecular Weight277.67 g/mol
Exact Mass277.04
IUPAC Name3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(Nc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8ClN5O2/c1-16-6-7(5-13)11(15-16)14-9-3-2-8(12)4-10(9)17(18)19/h2-4,6H,1H3,(H,14,15)
InChIKeyXDQHZVOYUQKDCM-UHFFFAOYSA-N
XLogP2.60
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
CID 12888770
2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
CID 58625975
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
N-(4-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601732
4-chloro-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]benzonitrile
CID 80908944
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
CID 15116022
N-(4-chloro-2-nitrophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538442
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
CID 115672412
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247
N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
CID 10411019

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile (CID 12888773) is 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(Nc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
The InChIKey is XDQHZVOYUQKDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O2/c1-16-6-7(5-13)11(15-16)14-9-3-2-8(12)4-10(9)17(18)19/h2-4,6H,1H3,(H,14,15).
What are the key properties of 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile has a molecular weight of 277.67 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 12888773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).