[2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate

C19H19N3O3S — CID 167851515

IUPAC[2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate
SMILESO=S(=O)(Oc1ccccc1Cc1ccncc1)c1ccnn1CC1CC1
InChIInChI=1S/C19H19N3O3S/c23-26(24,19-9-12-21-22(19)14-16-5-6-16)25-18-4-2-1-3-17(18)13-15-7-10-20-11-8-15/h1-4,7-12,16H,5-6,13-14H2
InChIKeyLCYSGLAFZLXZRN-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.05
Rot. Bonds7

About [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate

[2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate (PubChem CID 167851515) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate.

Molecular Properties

Compound Name[2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate
PubChem CID167851515
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate
SMILESO=S(=O)(Oc1ccccc1Cc1ccncc1)c1ccnn1CC1CC1
InChIInChI=1S/C19H19N3O3S/c23-26(24,19-9-12-21-22(19)14-16-5-6-16)25-18-4-2-1-3-17(18)13-15-7-10-20-11-8-15/h1-4,7-12,16H,5-6,13-14H2
InChIKeyLCYSGLAFZLXZRN-UHFFFAOYSA-N
XLogP3.05
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate?
The IUPAC name of [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate (CID 167851515) is [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate.
What is the SMILES notation for [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate?
The canonical SMILES for [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate is O=S(=O)(Oc1ccccc1Cc1ccncc1)c1ccnn1CC1CC1.
What is the InChIKey of [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate?
The InChIKey is LCYSGLAFZLXZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-26(24,19-9-12-21-22(19)14-16-5-6-16)25-18-4-2-1-3-17(18)13-15-7-10-20-11-8-15/h1-4,7-12,16H,5-6,13-14H2.
What are the key properties of [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate?
[2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate has a molecular weight of 369.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyridin-4-ylmethyl)phenyl] 2-(cyclopropylmethyl)pyrazole-3-sulfonate is sourced from PubChem (CID 167851515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).