3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile

C17H17N5O — CID 56778509

IUPAC3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1
InChIInChI=1S/C17H17N5O/c18-12-13-3-1-4-14(11-13)17(23)22-9-6-15(7-10-22)20-16-5-2-8-19-21-16/h1-5,8,11,15H,6-7,9-10H2,(H,20,21)
InChIKeyAKVZHIQPNFAPHI-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.06
Rot. Bonds3

About 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile

3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile (PubChem CID 56778509) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
PubChem CID56778509
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1
InChIInChI=1S/C17H17N5O/c18-12-13-3-1-4-14(11-13)17(23)22-9-6-15(7-10-22)20-16-5-2-8-19-21-16/h1-5,8,11,15H,6-7,9-10H2,(H,20,21)
InChIKeyAKVZHIQPNFAPHI-UHFFFAOYSA-N
XLogP2.06
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile (CID 56778509) is 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1.
What is the InChIKey of 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
The InChIKey is AKVZHIQPNFAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-12-13-3-1-4-14(11-13)17(23)22-9-6-15(7-10-22)20-16-5-2-8-19-21-16/h1-5,8,11,15H,6-7,9-10H2,(H,20,21).
What are the key properties of 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 56778509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).