5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile

C11H10ClN5 — CID 147162086

IUPAC5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile
SMILESCNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C11H10ClN5/c1-14-10-9(6-13)11(17-16-10)15-8-4-2-3-7(12)5-8/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyBWAQGSSDRBNARP-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.72
Rot. Bonds3

About 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile (PubChem CID 147162086) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile
PubChem CID147162086
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile
SMILESCNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C11H10ClN5/c1-14-10-9(6-13)11(17-16-10)15-8-4-2-3-7(12)5-8/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyBWAQGSSDRBNARP-UHFFFAOYSA-N
XLogP2.72
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
CID 71765302
3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610631
5-N-(3-chlorophenyl)-6-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4250225
5-amino-1-(3-chlorophenyl)-3-(methylamino)pyrazole-4-carbonitrile
CID 102795584
5-N-(3-chlorophenyl)-3-N-methylpyridine-3,5-diamine
CID 104532340
N-(3-chlorophenyl)-5-methoxy-1H-indazol-3-amine
CID 24991698
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile (CID 147162086) is 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile is CNc1n[nH]c(Nc2cccc(Cl)c2)c1C#N.
What is the InChIKey of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is BWAQGSSDRBNARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5/c1-14-10-9(6-13)11(17-16-10)15-8-4-2-3-7(12)5-8/h2-5H,1H3,(H3,14,15,16,17).
What are the key properties of 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 247.69 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-(methylamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 147162086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).