[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C16H16ClN3O — CID 86813315

IUPAC[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C16H16ClN3O/c1-11-10-15(19-18-11)16(21)20-8-6-13(7-9-20)12-2-4-14(17)5-3-12/h2-6,10H,7-9H2,1H3,(H,18,19)
InChIKeyOCFITJAUBFFYRH-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.30
Rot. Bonds2

About [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 86813315) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID86813315
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C16H16ClN3O/c1-11-10-15(19-18-11)16(21)20-8-6-13(7-9-20)12-2-4-14(17)5-3-12/h2-6,10H,7-9H2,1H3,(H,18,19)
InChIKeyOCFITJAUBFFYRH-UHFFFAOYSA-N
XLogP3.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 86813315) is [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is OCFITJAUBFFYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-11-10-15(19-18-11)16(21)20-8-6-13(7-9-20)12-2-4-14(17)5-3-12/h2-6,10H,7-9H2,1H3,(H,18,19).
What are the key properties of [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 301.78 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 86813315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).