5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile

C16H20N4O — CID 114783136

IUPAC5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCCNCc2ccccc2)c1C#N
InChIInChI=1S/C16H20N4O/c1-13-15(11-17)16(20(2)19-13)21-10-6-9-18-12-14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-10,12H2,1-2H3
InChIKeyRJWVTNNTNMQQDC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.16
Rot. Bonds7

About 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile

5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 114783136) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID114783136
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCCNCc2ccccc2)c1C#N
InChIInChI=1S/C16H20N4O/c1-13-15(11-17)16(20(2)19-13)21-10-6-9-18-12-14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-10,12H2,1-2H3
InChIKeyRJWVTNNTNMQQDC-UHFFFAOYSA-N
XLogP2.16
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile (CID 114783136) is 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(OCCCNCc2ccccc2)c1C#N.
What is the InChIKey of 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is RJWVTNNTNMQQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13-15(11-17)16(20(2)19-13)21-10-6-9-18-12-14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-10,12H2,1-2H3.
What are the key properties of 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile?
5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 114783136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).