4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid

C19H13F2N3O3S — CID 136667138

IUPAC4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESO=C1CS[C@H](c2ccc(F)c(F)c2)c2cnn(-c3ccc(C(=O)O)cc3)c2N1
InChIInChI=1S/C19H13F2N3O3S/c20-14-6-3-11(7-15(14)21)17-13-8-22-24(18(13)23-16(25)9-28-17)12-4-1-10(2-5-12)19(26)27/h1-8,17H,9H2,(H,23,25)(H,26,27)/t17-/m1/s1
InChIKeyFLPHXIQDILOVEW-QGZVFWFLSA-N
MW401.39 g/mol
LogP3.62
Rot. Bonds3

About 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid

4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (PubChem CID 136667138) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
PubChem CID136667138
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
SMILESO=C1CS[C@H](c2ccc(F)c(F)c2)c2cnn(-c3ccc(C(=O)O)cc3)c2N1
InChIInChI=1S/C19H13F2N3O3S/c20-14-6-3-11(7-15(14)21)17-13-8-22-24(18(13)23-16(25)9-28-17)12-4-1-10(2-5-12)19(26)27/h1-8,17H,9H2,(H,23,25)(H,26,27)/t17-/m1/s1
InChIKeyFLPHXIQDILOVEW-QGZVFWFLSA-N
XLogP3.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538
4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854217
4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854152
4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 135635311
1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635639
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
CID 136854160
4-[(4S)-3-methyl-7-oxo-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136669810
1-(4-chlorophenyl)-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135636865
(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667213

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The IUPAC name of 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid (CID 136667138) is 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is O=C1CS[C@H](c2ccc(F)c(F)c2)c2cnn(-c3ccc(C(=O)O)cc3)c2N1.
What is the InChIKey of 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
The InChIKey is FLPHXIQDILOVEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c20-14-6-3-11(7-15(14)21)17-13-8-22-24(18(13)23-16(25)9-28-17)12-4-1-10(2-5-12)19(26)27/h1-8,17H,9H2,(H,23,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid?
4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid has a molecular weight of 401.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid is sourced from PubChem (CID 136667138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).