propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate

C21H22FN3O5 — CID 68593713

IUPACpropan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
SMILESCC(C)OC(=O)N1[C@H](c2cccc(O)c2)[C@@H]2COc3ccc(F)cc3C2N1C(N)=O
InChIInChI=1S/C21H22FN3O5/c1-11(2)30-21(28)25-18(12-4-3-5-14(26)8-12)16-10-29-17-7-6-13(22)9-15(17)19(16)24(25)20(23)27/h3-9,11,16,18-19,26H,10H2,1-2H3,(H2,23,27)/t16-,18+,19?/m0/s1
InChIKeyMCXPIXMCZVHOGA-CXEJCQMISA-N
MW415.42 g/mol
LogP3.48
Rot. Bonds2

About propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate

propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate (PubChem CID 68593713) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
PubChem CID68593713
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Namepropan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
SMILESCC(C)OC(=O)N1[C@H](c2cccc(O)c2)[C@@H]2COc3ccc(F)cc3C2N1C(N)=O
InChIInChI=1S/C21H22FN3O5/c1-11(2)30-21(28)25-18(12-4-3-5-14(26)8-12)16-10-29-17-7-6-13(22)9-15(17)19(16)24(25)20(23)27/h3-9,11,16,18-19,26H,10H2,1-2H3,(H2,23,27)/t16-,18+,19?/m0/s1
InChIKeyMCXPIXMCZVHOGA-CXEJCQMISA-N
XLogP3.48
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl (3S,3aS)-1-carbamoyl-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
CID 68593250
methyl (3S,3aR)-1-[2-amino-1-(methylamino)-2-oxoethyl]-8-fluoro-3-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate
CID 68593141
8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68594132
(3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 91174603
(3S,3aR)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68594008
8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68593749
1-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)ethanamine
CID 83906491
[(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-morpholin-4-ylmethanone
CID 146120693
(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 24784230
7-fluoro-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674580
2-[(3S)-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]benzamide
CID 140712163
3-[6-fluoro-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]phenol
CID 114710520

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The IUPAC name of propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate (CID 68593713) is propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate.
What is the SMILES notation for propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The canonical SMILES for propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate is CC(C)OC(=O)N1[C@H](c2cccc(O)c2)[C@@H]2COc3ccc(F)cc3C2N1C(N)=O.
What is the InChIKey of propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
The InChIKey is MCXPIXMCZVHOGA-CXEJCQMISA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-11(2)30-21(28)25-18(12-4-3-5-14(26)8-12)16-10-29-17-7-6-13(22)9-15(17)19(16)24(25)20(23)27/h3-9,11,16,18-19,26H,10H2,1-2H3,(H2,23,27)/t16-,18+,19?/m0/s1.
What are the key properties of propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate?
propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,3aR)-1-carbamoyl-8-fluoro-3-(3-hydroxyphenyl)-3,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole-2-carboxylate is sourced from PubChem (CID 68593713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).