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

C23H20ClN3O2 — CID 66561159

IUPAC[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C)nc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-15-3-4-18(14-25-15)23(28)27-22(17-5-9-19(24)10-6-17)13-21(26-27)16-7-11-20(29-2)12-8-16/h3-12,14,22H,13H2,1-2H3
InChIKeyJEMOYIHPDNWXED-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.04
Rot. Bonds4

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

[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 66561159) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID66561159
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C)nc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-15-3-4-18(14-25-15)23(28)27-22(17-5-9-19(24)10-6-17)13-21(26-27)16-7-11-20(29-2)12-8-16/h3-12,14,22H,13H2,1-2H3
InChIKeyJEMOYIHPDNWXED-UHFFFAOYSA-N
XLogP5.04
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methyl-3-pyridinyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone (CID 66561159) is [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone is COc1ccc(C2=NN(C(=O)c3ccc(C)nc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is JEMOYIHPDNWXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-15-3-4-18(14-25-15)23(28)27-22(17-5-9-19(24)10-6-17)13-21(26-27)16-7-11-20(29-2)12-8-16/h3-12,14,22H,13H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone?
[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 405.89 g/mol, XLogP of 5.04, 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-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 66561159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).