5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile

C16H21N5 — CID 63756312

IUPAC5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCCN(Cc1cccc(N)c1)c1c(C#N)c(C)nn1C
InChIInChI=1S/C16H21N5/c1-4-8-21(11-13-6-5-7-14(18)9-13)16-15(10-17)12(2)19-20(16)3/h5-7,9H,4,8,11,18H2,1-3H3
InChIKeyOJNJODCAYPQBFX-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.60
Rot. Bonds5

About 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63756312) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63756312
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCCN(Cc1cccc(N)c1)c1c(C#N)c(C)nn1C
InChIInChI=1S/C16H21N5/c1-4-8-21(11-13-6-5-7-14(18)9-13)16-15(10-17)12(2)19-20(16)3/h5-7,9H,4,8,11,18H2,1-3H3
InChIKeyOJNJODCAYPQBFX-UHFFFAOYSA-N
XLogP2.60
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.60
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-[(3-aminophenyl)methyl]-4,5-dimethyl-N-propyl-1,3-thiazol-2-amine
CID 65169131
5-(dibutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63751803
5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63751809
5-[benzyl(methyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63751974
N-[(3-aminophenyl)methyl]-1-methyl-N-propylimidazol-2-amine
CID 55039868
2-[(3-aminophenyl)methyl-ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552824
5-[(5-amino-2-chlorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757012
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
CID 81278698
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63756312) is 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile is CCCN(Cc1cccc(N)c1)c1c(C#N)c(C)nn1C.
What is the InChIKey of 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is OJNJODCAYPQBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-4-8-21(11-13-6-5-7-14(18)9-13)16-15(10-17)12(2)19-20(16)3/h5-7,9H,4,8,11,18H2,1-3H3.
What are the key properties of 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63756312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).