4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

C28H21Cl2N7O2 — CID 166090318

IUPAC4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESO=C(CCc1nn[nH]n1)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H21Cl2N7O2/c29-18-9-5-16(6-10-18)23-15-22(34-37(23)25(38)14-13-24-32-35-36-33-24)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)39/h1-12,23H,13-15H2,(H,31,39)(H,32,33,35,36)
InChIKeyQONJHCQNRPSJDC-UHFFFAOYSA-N
MW558.43 g/mol
LogP5.33
Rot. Bonds6

About 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 166090318) has the molecular formula C28H21Cl2N7O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
PubChem CID166090318
Molecular FormulaC28H21Cl2N7O2
Molecular Weight558.43 g/mol
Exact Mass557.11
IUPAC Name4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESO=C(CCc1nn[nH]n1)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H21Cl2N7O2/c29-18-9-5-16(6-10-18)23-15-22(34-37(23)25(38)14-13-24-32-35-36-33-24)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)39/h1-12,23H,13-15H2,(H,31,39)(H,32,33,35,36)
InChIKeyQONJHCQNRPSJDC-UHFFFAOYSA-N
XLogP5.33
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(1,3-thiazol-2-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 166090329
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174271746
4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid
CID 155767651
5-[2-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 174268572
4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 137131893
5-[2-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-oxazolidine-2,4-dione
CID 174268846
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 136911636
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857955
4-[(3R)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857956
3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 166090318) is 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is O=C(CCc1nn[nH]n1)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The InChIKey is QONJHCQNRPSJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N7O2/c29-18-9-5-16(6-10-18)23-15-22(34-37(23)25(38)14-13-24-32-35-36-33-24)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)39/h1-12,23H,13-15H2,(H,31,39)(H,32,33,35,36).
What are the key properties of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 558.43 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 166090318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).