2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid

C19H18FN3O4S — CID 16729231

IUPAC2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C2=NN(C(N)=S)C(c3ccc(F)cc3)C2)ccc1OCC(=O)O
InChIInChI=1S/C19H18FN3O4S/c1-26-17-8-12(4-7-16(17)27-10-18(24)25)14-9-15(23(22-14)19(21)28)11-2-5-13(20)6-3-11/h2-8,15H,9-10H2,1H3,(H2,21,28)(H,24,25)
InChIKeyGMKVEKDTUURDPL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid

2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 16729231) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
PubChem CID16729231
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C2=NN(C(N)=S)C(c3ccc(F)cc3)C2)ccc1OCC(=O)O
InChIInChI=1S/C19H18FN3O4S/c1-26-17-8-12(4-7-16(17)27-10-18(24)25)14-9-15(23(22-14)19(21)28)11-2-5-13(20)6-3-11/h2-8,15H,9-10H2,1H3,(H2,21,28)(H,24,25)
InChIKeyGMKVEKDTUURDPL-UHFFFAOYSA-N
XLogP2.69
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1145894
2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729240
[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 40979345
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 24854559
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2916506

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid (CID 16729231) is 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid is COc1cc(C2=NN(C(N)=S)C(c3ccc(F)cc3)C2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
The InChIKey is GMKVEKDTUURDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-26-17-8-12(4-7-16(17)27-10-18(24)25)14-9-15(23(22-14)19(21)28)11-2-5-13(20)6-3-11/h2-8,15H,9-10H2,1H3,(H2,21,28)(H,24,25).
What are the key properties of 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 403.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 16729231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).