1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C18H16Cl2N2O — CID 25146032

IUPAC1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N2O/c1-2-18(23)22-17(13-5-9-15(20)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3
InChIKeyDRIJYOJIDRJOIY-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.08
Rot. Bonds3

About 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 25146032) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID25146032
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N2O/c1-2-18(23)22-17(13-5-9-15(20)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3
InChIKeyDRIJYOJIDRJOIY-UHFFFAOYSA-N
XLogP5.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 25146032) is 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is DRIJYOJIDRJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c1-2-18(23)22-17(13-5-9-15(20)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3.
What are the key properties of 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 347.25 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 25146032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).