3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile

C12H17N5 — CID 86800290

IUPAC3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile
SMILESCc1nn(C)cc1CN(CCC#N)CCC#N
InChIInChI=1S/C12H17N5/c1-11-12(9-16(2)15-11)10-17(7-3-5-13)8-4-6-14/h9H,3-4,7-8,10H2,1-2H3
InChIKeyRMWNSXXPQQPVNM-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.36
Rot. Bonds6

About 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile

3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile (PubChem CID 86800290) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile
PubChem CID86800290
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile
SMILESCc1nn(C)cc1CN(CCC#N)CCC#N
InChIInChI=1S/C12H17N5/c1-11-12(9-16(2)15-11)10-17(7-3-5-13)8-4-6-14/h9H,3-4,7-8,10H2,1-2H3
InChIKeyRMWNSXXPQQPVNM-UHFFFAOYSA-N
XLogP1.36
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile (CID 86800290) is 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile is Cc1nn(C)cc1CN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile?
The InChIKey is RMWNSXXPQQPVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-11-12(9-16(2)15-11)10-17(7-3-5-13)8-4-6-14/h9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile?
3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile has a molecular weight of 231.30 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[(1,3-dimethylpyrazol-4-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 86800290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).