1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile

C13H21N5 — CID 63757336

IUPAC1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CCCN(C)C2)c1C#N
InChIInChI=1S/C13H21N5/c1-10-12(7-14)13(18(3)16-10)15-8-11-5-4-6-17(2)9-11/h11,15H,4-6,8-9H2,1-3H3
InChIKeyIJSBZEHSYOZKIM-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.35
Rot. Bonds3

About 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile

1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile (PubChem CID 63757336) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile
PubChem CID63757336
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CCCN(C)C2)c1C#N
InChIInChI=1S/C13H21N5/c1-10-12(7-14)13(18(3)16-10)15-8-11-5-4-6-17(2)9-11/h11,15H,4-6,8-9H2,1-3H3
InChIKeyIJSBZEHSYOZKIM-UHFFFAOYSA-N
XLogP1.35
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757160
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 79071193
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757854
5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 107164074
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63756463
5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757163
1,3-dimethyl-5-[2-(methylamino)ethylamino]pyrazole-4-carbonitrile
CID 63758903
5-[(4-ethylcyclohexyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757333
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile (CID 63757336) is 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile is Cc1nn(C)c(NCC2CCCN(C)C2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile?
The InChIKey is IJSBZEHSYOZKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10-12(7-14)13(18(3)16-10)15-8-11-5-4-6-17(2)9-11/h11,15H,4-6,8-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile has a molecular weight of 247.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile is sourced from PubChem (CID 63757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).