1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform

C26H21Cl3N2O — CID 139198712

IUPAC1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform
SMILESCC(=O)N1N=C(c2ccccc2)C[C@H]1c1c2ccccc2cc2ccccc12.ClC(Cl)Cl
InChIInChI=1S/C25H20N2O.CHCl3/c1-17(28)27-24(16-23(26-27)18-9-3-2-4-10-18)25-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)25;2-1(3)4/h2-15,24H,16H2,1H3;1H/t24-;/m0./s1
InChIKeyNXSSMEQFKGXXQQ-JIDHJSLPSA-N
MW483.83 g/mol
LogP7.68
Rot. Bonds2

About 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform

1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform (PubChem CID 139198712) has the molecular formula C26H21Cl3N2O and a molecular weight of 483.83 g/mol. Its IUPAC name is 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform.

Molecular Properties

Compound Name1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform
PubChem CID139198712
Molecular FormulaC26H21Cl3N2O
Molecular Weight483.83 g/mol
Exact Mass482.07
IUPAC Name1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform
SMILESCC(=O)N1N=C(c2ccccc2)C[C@H]1c1c2ccccc2cc2ccccc12.ClC(Cl)Cl
InChIInChI=1S/C25H20N2O.CHCl3/c1-17(28)27-24(16-23(26-27)18-9-3-2-4-10-18)25-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)25;2-1(3)4/h2-15,24H,16H2,1H3;1H/t24-;/m0./s1
InChIKeyNXSSMEQFKGXXQQ-JIDHJSLPSA-N
XLogP7.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-anthracen-9-yl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 132961945
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
1-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 1418708
1-[(3R)-3-(1-methylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 949213
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7121608
1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52509545

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform?
The IUPAC name of 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform (CID 139198712) is 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform.
What is the SMILES notation for 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform?
The canonical SMILES for 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform is CC(=O)N1N=C(c2ccccc2)C[C@H]1c1c2ccccc2cc2ccccc12.ClC(Cl)Cl.
What is the InChIKey of 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform?
The InChIKey is NXSSMEQFKGXXQQ-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H20N2O.CHCl3/c1-17(28)27-24(16-23(26-27)18-9-3-2-4-10-18)25-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)25;2-1(3)4/h2-15,24H,16H2,1H3;1H/t24-;/m0./s1.
What are the key properties of 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform?
1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform has a molecular weight of 483.83 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform is sourced from PubChem (CID 139198712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).