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

C22H16Cl3N3O — CID 70681722

IUPAC[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)c(Cl)n1
InChIInChI=1S/C22H16Cl3N3O/c1-13-2-11-18(21(25)26-13)22(29)28-20(15-5-9-17(24)10-6-15)12-19(27-28)14-3-7-16(23)8-4-14/h2-11,20H,12H2,1H3
InChIKeyPZECVPMKXWMKFV-UHFFFAOYSA-N
MW444.75 g/mol
LogP6.34
Rot. Bonds3

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

[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone (PubChem CID 70681722) has the molecular formula C22H16Cl3N3O and a molecular weight of 444.75 g/mol. Its IUPAC name is [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone
PubChem CID70681722
Molecular FormulaC22H16Cl3N3O
Molecular Weight444.75 g/mol
Exact Mass443.04
IUPAC Name[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)c(Cl)n1
InChIInChI=1S/C22H16Cl3N3O/c1-13-2-11-18(21(25)26-13)22(29)28-20(15-5-9-17(24)10-6-15)12-19(27-28)14-3-7-16(23)8-4-14/h2-11,20H,12H2,1H3
InChIKeyPZECVPMKXWMKFV-UHFFFAOYSA-N
XLogP6.34
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone?
The IUPAC name of [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone (CID 70681722) is [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)c(Cl)n1.
What is the InChIKey of [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone?
The InChIKey is PZECVPMKXWMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O/c1-13-2-11-18(21(25)26-13)22(29)28-20(15-5-9-17(24)10-6-15)12-19(27-28)14-3-7-16(23)8-4-14/h2-11,20H,12H2,1H3.
What are the key properties of [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone?
[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone has a molecular weight of 444.75 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 70681722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).