1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile

C14H23N5O — CID 63870517

IUPAC1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCCOC2CCNCC2)c1C#N
InChIInChI=1S/C14H23N5O/c1-11-13(10-15)14(19(2)18-11)17-6-3-9-20-12-4-7-16-8-5-12/h12,16-17H,3-9H2,1-2H3
InChIKeyYAPPCGZNRXXVMM-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.17
Rot. Bonds6

About 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile

1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile (PubChem CID 63870517) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile
PubChem CID63870517
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCCOC2CCNCC2)c1C#N
InChIInChI=1S/C14H23N5O/c1-11-13(10-15)14(19(2)18-11)17-6-3-9-20-12-4-7-16-8-5-12/h12,16-17H,3-9H2,1-2H3
InChIKeyYAPPCGZNRXXVMM-UHFFFAOYSA-N
XLogP1.17
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile (CID 63870517) is 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile is Cc1nn(C)c(NCCCOC2CCNCC2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile?
The InChIKey is YAPPCGZNRXXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-11-13(10-15)14(19(2)18-11)17-6-3-9-20-12-4-7-16-8-5-12/h12,16-17H,3-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 63870517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).