8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide

C22H24FN3O3 — CID 68594132

IUPAC8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCC(C)CN(C)C(=O)N1N=C2c3cc(F)ccc3OCC2C1c1cccc(O)c1
InChIInChI=1S/C22H24FN3O3/c1-13(2)11-25(3)22(28)26-21(14-5-4-6-16(27)9-14)18-12-29-19-8-7-15(23)10-17(19)20(18)24-26/h4-10,13,18,21,27H,11-12H2,1-3H3
InChIKeyXPGVXHXYSXNOBV-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.01
Rot. Bonds3

About 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide

8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 68594132) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID68594132
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCC(C)CN(C)C(=O)N1N=C2c3cc(F)ccc3OCC2C1c1cccc(O)c1
InChIInChI=1S/C22H24FN3O3/c1-13(2)11-25(3)22(28)26-21(14-5-4-6-16(27)9-14)18-12-29-19-8-7-15(23)10-17(19)20(18)24-26/h4-10,13,18,21,27H,11-12H2,1-3H3
InChIKeyXPGVXHXYSXNOBV-UHFFFAOYSA-N
XLogP4.01
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 24784493
N-[3-[ethyl(methyl)amino]propyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 140549209
(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68593988
(3S,3aS)-8-fluoro-N-(2-methylpropyl)-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68595105
(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 91570968
1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
CID 70973816
(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
CID 68608149
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
2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile
CID 141048984

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide (CID 68594132) is 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is CC(C)CN(C)C(=O)N1N=C2c3cc(F)ccc3OCC2C1c1cccc(O)c1.
What is the InChIKey of 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is XPGVXHXYSXNOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13(2)11-25(3)22(28)26-21(14-5-4-6-16(27)9-14)18-12-29-19-8-7-15(23)10-17(19)20(18)24-26/h4-10,13,18,21,27H,11-12H2,1-3H3.
What are the key properties of 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 68594132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).