1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile

C18H17ClN5+ — CID 54308881

IUPAC1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile
SMILESN#C[N+]1(c2nn(-c3ccccc3)c3cc(Cl)ccc23)CCNCC1
InChIInChI=1S/C18H17ClN5/c19-14-6-7-16-17(12-14)23(15-4-2-1-3-5-15)22-18(16)24(13-20)10-8-21-9-11-24/h1-7,12,21H,8-11H2/q+1
InChIKeyVXTKFPQJHPPKSK-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.07
Rot. Bonds2

About 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile

1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile (PubChem CID 54308881) has the molecular formula C18H17ClN5+ and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile
PubChem CID54308881
Molecular FormulaC18H17ClN5+
Molecular Weight338.82 g/mol
Exact Mass338.12
IUPAC Name1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile
SMILESN#C[N+]1(c2nn(-c3ccccc3)c3cc(Cl)ccc23)CCNCC1
InChIInChI=1S/C18H17ClN5/c19-14-6-7-16-17(12-14)23(15-4-2-1-3-5-15)22-18(16)24(13-20)10-8-21-9-11-24/h1-7,12,21H,8-11H2/q+1
InChIKeyVXTKFPQJHPPKSK-UHFFFAOYSA-N
XLogP3.07
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile?
The IUPAC name of 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile (CID 54308881) is 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile.
What is the SMILES notation for 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile?
The canonical SMILES for 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile is N#C[N+]1(c2nn(-c3ccccc3)c3cc(Cl)ccc23)CCNCC1.
What is the InChIKey of 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile?
The InChIKey is VXTKFPQJHPPKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN5/c19-14-6-7-16-17(12-14)23(15-4-2-1-3-5-15)22-18(16)24(13-20)10-8-21-9-11-24/h1-7,12,21H,8-11H2/q+1.
What are the key properties of 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile?
1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile has a molecular weight of 338.82 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1-phenylindazol-3-yl)piperazin-1-ium-1-carbonitrile is sourced from PubChem (CID 54308881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).