4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate

C19H19ClN4O2 — CID 135500044

IUPAC4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate
SMILESC#CC[N+]1(CC#C)CCN(c2cn[nH]c2-c2cc(Cl)c([O-])cc2O)CC1
InChIInChI=1S/C19H19ClN4O2/c1-3-7-24(8-4-2)9-5-23(6-10-24)16-13-21-22-19(16)14-11-15(20)18(26)12-17(14)25/h1-2,11-13H,5-10H2,(H2-,21,22,25,26)
InChIKeyQZRGOWDFECPMRS-UHFFFAOYSA-N
MW370.84 g/mol
LogP1.41
Rot. Bonds4

About 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate

4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate (PubChem CID 135500044) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate.

Molecular Properties

Compound Name4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate
PubChem CID135500044
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate
SMILESC#CC[N+]1(CC#C)CCN(c2cn[nH]c2-c2cc(Cl)c([O-])cc2O)CC1
InChIInChI=1S/C19H19ClN4O2/c1-3-7-24(8-4-2)9-5-23(6-10-24)16-13-21-22-19(16)14-11-15(20)18(26)12-17(14)25/h1-2,11-13H,5-10H2,(H2-,21,22,25,26)
InChIKeyQZRGOWDFECPMRS-UHFFFAOYSA-N
XLogP1.41
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate?
The IUPAC name of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate (CID 135500044) is 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate.
What is the SMILES notation for 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate?
The canonical SMILES for 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate is C#CC[N+]1(CC#C)CCN(c2cn[nH]c2-c2cc(Cl)c([O-])cc2O)CC1.
What is the InChIKey of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate?
The InChIKey is QZRGOWDFECPMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-3-7-24(8-4-2)9-5-23(6-10-24)16-13-21-22-19(16)14-11-15(20)18(26)12-17(14)25/h1-2,11-13H,5-10H2,(H2-,21,22,25,26).
What are the key properties of 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate?
4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate has a molecular weight of 370.84 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate is sourced from PubChem (CID 135500044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).