4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C26H23Cl2N3O3 — CID 174269569

IUPAC4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ncc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Cl)cc3)C2)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H23Cl2N3O3/c1-15-16(2)29-14-21(26(15)18-5-9-20(28)10-6-18)22-13-23(17-3-7-19(27)8-4-17)31(30-22)24(32)11-12-25(33)34/h3-10,14,23H,11-13H2,1-2H3,(H,33,34)
InChIKeyCXPWHVPCJGUZKM-UHFFFAOYSA-N
MW496.39 g/mol
LogP6.21
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 174269569) has the molecular formula C26H23Cl2N3O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID174269569
Molecular FormulaC26H23Cl2N3O3
Molecular Weight496.39 g/mol
Exact Mass495.11
IUPAC Name4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ncc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Cl)cc3)C2)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H23Cl2N3O3/c1-15-16(2)29-14-21(26(15)18-5-9-20(28)10-6-18)22-13-23(17-3-7-19(27)8-4-17)31(30-22)24(32)11-12-25(33)34/h3-10,14,23H,11-13H2,1-2H3,(H,33,34)
InChIKeyCXPWHVPCJGUZKM-UHFFFAOYSA-N
XLogP6.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
5-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058560
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
4-[(3S)-3-(4-chlorophenyl)-5-[7-(4-chlorophenyl)-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174270098
4-[(3R)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174270097
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 52509558
5-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3414772
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51456948
4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 174269569) is 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ncc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Cl)cc3)C2)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is CXPWHVPCJGUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3/c1-15-16(2)29-14-21(26(15)18-5-9-20(28)10-6-18)22-13-23(17-3-7-19(27)8-4-17)31(30-22)24(32)11-12-25(33)34/h3-10,14,23H,11-13H2,1-2H3,(H,33,34).
What are the key properties of 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 496.39 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-5,6-dimethyl-3-pyridinyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 174269569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).