5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C18H17ClN2O4 — CID 119038830

IUPAC5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2ccco2)CC1c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c19-13-5-1-4-12(10-13)15-11-14(16-6-3-9-25-16)20-21(15)17(22)7-2-8-18(23)24/h1,3-6,9-10,15H,2,7-8,11H2,(H,23,24)
InChIKeyNBGQIBZAMQXZAW-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.87
Rot. Bonds6

About 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 119038830) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID119038830
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2ccco2)CC1c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c19-13-5-1-4-12(10-13)15-11-14(16-6-3-9-25-16)20-21(15)17(22)7-2-8-18(23)24/h1,3-6,9-10,15H,2,7-8,11H2,(H,23,24)
InChIKeyNBGQIBZAMQXZAW-UHFFFAOYSA-N
XLogP3.87
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 119053141
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927
1-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820159
4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
3-(diethylamino)-1-[(3R)-5-(furan-2-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99798482
4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97426901
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286812
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
(3S)-3-(3-chlorophenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 95975634

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 119038830) is 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1N=C(c2ccco2)CC1c1cccc(Cl)c1.
What is the InChIKey of 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is NBGQIBZAMQXZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-13-5-1-4-12(10-13)15-11-14(16-6-3-9-25-16)20-21(15)17(22)7-2-8-18(23)24/h1,3-6,9-10,15H,2,7-8,11H2,(H,23,24).
What are the key properties of 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 360.80 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 119038830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).