4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid

C19H17N5O3 — CID 136695093

IUPAC4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc[nH]2)C[C@@H]1c1cccc2nccnc12
InChIInChI=1S/C19H17N5O3/c25-17(6-7-18(26)27)24-16(11-15(23-24)13-5-2-8-20-13)12-3-1-4-14-19(12)22-10-9-21-14/h1-5,8-10,16,20H,6-7,11H2,(H,26,27)/t16-/m1/s1
InChIKeyKVYIMHUCJQDULF-MRXNPFEDSA-N
MW363.38 g/mol
LogP2.50
Rot. Bonds5

About 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid

4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid (PubChem CID 136695093) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid
PubChem CID136695093
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc[nH]2)C[C@@H]1c1cccc2nccnc12
InChIInChI=1S/C19H17N5O3/c25-17(6-7-18(26)27)24-16(11-15(23-24)13-5-2-8-20-13)12-3-1-4-14-19(12)22-10-9-21-14/h1-5,8-10,16,20H,6-7,11H2,(H,26,27)/t16-/m1/s1
InChIKeyKVYIMHUCJQDULF-MRXNPFEDSA-N
XLogP2.50
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95789605
4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96563642
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
(3S)-N,5-diphenyl-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789496
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789502
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71668528
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid (CID 136695093) is 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)C[C@@H]1c1cccc2nccnc12.
What is the InChIKey of 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
The InChIKey is KVYIMHUCJQDULF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-17(6-7-18(26)27)24-16(11-15(23-24)13-5-2-8-20-13)12-3-1-4-14-19(12)22-10-9-21-14/h1-5,8-10,16,20H,6-7,11H2,(H,26,27)/t16-/m1/s1.
What are the key properties of 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid?
4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid has a molecular weight of 363.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid is sourced from PubChem (CID 136695093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).