4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C26H20ClN5O4 — CID 137131893

IUPAC4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1cnccn1
InChIInChI=1S/C26H20ClN5O4/c27-16-7-5-15(6-8-16)24-17-3-1-2-4-18(17)30-26(36)25(24)19-13-21(20-14-28-11-12-29-20)32(31-19)22(33)9-10-23(34)35/h1-8,11-12,14,21H,9-10,13H2,(H,30,36)(H,34,35)
InChIKeyLUHXTIVEXNOJOE-UHFFFAOYSA-N
MW501.93 g/mol
LogP4.18
Rot. Bonds6

About 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 137131893) has the molecular formula C26H20ClN5O4 and a molecular weight of 501.93 g/mol. Its IUPAC name is 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID137131893
Molecular FormulaC26H20ClN5O4
Molecular Weight501.93 g/mol
Exact Mass501.12
IUPAC Name4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1cnccn1
InChIInChI=1S/C26H20ClN5O4/c27-16-7-5-15(6-8-16)24-17-3-1-2-4-18(17)30-26(36)25(24)19-13-21(20-14-28-11-12-29-20)32(31-19)22(33)9-10-23(34)35/h1-8,11-12,14,21H,9-10,13H2,(H,30,36)(H,34,35)
InChIKeyLUHXTIVEXNOJOE-UHFFFAOYSA-N
XLogP4.18
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

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-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695098
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
4-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136718573
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-[(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
4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 155554669
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695761
4-[5-(4-benzyl-6-chloro-2-oxo-1H-quinolin-3-yl)-3-[4-(4-chlorophenyl)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156752934

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1cnccn1.
What is the InChIKey of 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is LUHXTIVEXNOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4/c27-16-7-5-15(6-8-16)24-17-3-1-2-4-18(17)30-26(36)25(24)19-13-21(20-14-28-11-12-29-20)32(31-19)22(33)9-10-23(34)35/h1-8,11-12,14,21H,9-10,13H2,(H,30,36)(H,34,35).
What are the key properties of 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 501.93 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 137131893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).