5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile

C14H16ClN5 — CID 63757012

IUPAC5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N(C)Cc2cc(N)ccc2Cl)c1C#N
InChIInChI=1S/C14H16ClN5/c1-9-12(7-16)14(20(3)18-9)19(2)8-10-6-11(17)4-5-13(10)15/h4-6H,8,17H2,1-3H3
InChIKeyPCTBEOCOGYEIQI-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.47
Rot. Bonds3

About 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63757012) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63757012
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N(C)Cc2cc(N)ccc2Cl)c1C#N
InChIInChI=1S/C14H16ClN5/c1-9-12(7-16)14(20(3)18-9)19(2)8-10-6-11(17)4-5-13(10)15/h4-6H,8,17H2,1-3H3
InChIKeyPCTBEOCOGYEIQI-UHFFFAOYSA-N
XLogP2.47
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyanoethyl)-5-methyl-3-pyrazolyl]-N''-methylbenzenecarboximidamide
CID 2324502
5-Amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
CID 2571179
1-(4-chlorobenzyl)-3-methyl-1H-pyrazol-5-amine
CID 3161264
Guanidine, N-(3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl)-N'-cyano-N''-(1,1-dimethylethyl)-
CID 3050772
Guanidine, 1-(3-(p-chlorophenyl)-1-methyl-5-pyrazolyl)-2-cyano-3-tert-pentyl-
CID 3050773
5-Amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
CID 2571124
1-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
CID 7017724
4-(2-Chlorophenyl)-1,3,8-trimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine
CID 12751418
4-(2-Chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine
CID 12751420
3-[4-(2-chlorophenyl)-1,3-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine
CID 12751450
4-[[(3-chlorophenyl)methylamino]methyl]-N,N,1,3-tetramethylpyrazol-5-amine
CID 51104668
4-(2-chlorophenyl)-1,3-dimethyl-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine-7-carbonitrile
CID 136114669

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63757012) is 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(N(C)Cc2cc(N)ccc2Cl)c1C#N.
What is the InChIKey of 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is PCTBEOCOGYEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c1-9-12(7-16)14(20(3)18-9)19(2)8-10-6-11(17)4-5-13(10)15/h4-6H,8,17H2,1-3H3.
What are the key properties of 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 289.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63757012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).