[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone

C22H17Cl2N3O2 — CID 70685962

IUPAC[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Cl)nc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H17Cl2N3O2/c1-29-18-9-4-14(5-10-18)19-12-20(15-2-7-17(23)8-3-15)27(26-19)22(28)16-6-11-21(24)25-13-16/h2-11,13,20H,12H2,1H3
InChIKeyPOPIBINSVGFJBJ-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.39
Rot. Bonds4

About [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone

[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone (PubChem CID 70685962) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone
PubChem CID70685962
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Cl)nc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H17Cl2N3O2/c1-29-18-9-4-14(5-10-18)19-12-20(15-2-7-17(23)8-3-15)27(26-19)22(28)16-6-11-21(24)25-13-16/h2-11,13,20H,12H2,1H3
InChIKeyPOPIBINSVGFJBJ-UHFFFAOYSA-N
XLogP5.39
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone (CID 70685962) is [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone is COc1ccc(C2=NN(C(=O)c3ccc(Cl)nc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone?
The InChIKey is POPIBINSVGFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c1-29-18-9-4-14(5-10-18)19-12-20(15-2-7-17(23)8-3-15)27(26-19)22(28)16-6-11-21(24)25-13-16/h2-11,13,20H,12H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone?
[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone has a molecular weight of 426.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 70685962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).