[1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol

C16H13Cl2N3O2 — CID 54062335

IUPAC[1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol
SMILESOCc1c(-c2cccnc2Cl)nn(-c2ccc(Cl)cc2)c1CO
InChIInChI=1S/C16H13Cl2N3O2/c17-10-3-5-11(6-4-10)21-14(9-23)13(8-22)15(20-21)12-2-1-7-19-16(12)18/h1-7,22-23H,8-9H2
InChIKeyMAPIVIACZLWVKE-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.23
Rot. Bonds4

About [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol

[1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol (PubChem CID 54062335) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol
PubChem CID54062335
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name[1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol
SMILESOCc1c(-c2cccnc2Cl)nn(-c2ccc(Cl)cc2)c1CO
InChIInChI=1S/C16H13Cl2N3O2/c17-10-3-5-11(6-4-10)21-14(9-23)13(8-22)15(20-21)12-2-1-7-19-16(12)18/h1-7,22-23H,8-9H2
InChIKeyMAPIVIACZLWVKE-UHFFFAOYSA-N
XLogP3.23
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol?
The IUPAC name of [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol (CID 54062335) is [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol is OCc1c(-c2cccnc2Cl)nn(-c2ccc(Cl)cc2)c1CO.
What is the InChIKey of [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol?
The InChIKey is MAPIVIACZLWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c17-10-3-5-11(6-4-10)21-14(9-23)13(8-22)15(20-21)12-2-1-7-19-16(12)18/h1-7,22-23H,8-9H2.
What are the key properties of [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol?
[1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol has a molecular weight of 350.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(2-chloro-3-pyridinyl)-5-(hydroxymethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 54062335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).