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

C21H23FN4O3 — CID 91174603

IUPAC(3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN(CCCN)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1cccc(O)c1
InChIInChI=1S/C21H23FN4O3/c1-25(9-3-8-23)21(28)26-20(13-4-2-5-15(27)10-13)17-12-29-18-7-6-14(22)11-16(18)19(17)24-26/h2,4-7,10-11,17,20,27H,3,8-9,12,23H2,1H3/t17-,20-/m1/s1
InChIKeyZHHJMTYSWUSXSJ-YLJYHZDGSA-N
MW398.44 g/mol
LogP2.70
Rot. Bonds4

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

(3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 91174603) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID91174603
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name(3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN(CCCN)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1cccc(O)c1
InChIInChI=1S/C21H23FN4O3/c1-25(9-3-8-23)21(28)26-20(13-4-2-5-15(27)10-13)17-12-29-18-7-6-14(22)11-16(18)19(17)24-26/h2,4-7,10-11,17,20,27H,3,8-9,12,23H2,1H3/t17-,20-/m1/s1
InChIKeyZHHJMTYSWUSXSJ-YLJYHZDGSA-N
XLogP2.70
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-3-(3-hydroxyphenyl)-N-methyl-N-(2-methylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68594132
(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)-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,3aS)-8-fluoro-N-(2-methylpropyl)-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68595105
(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
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641187

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of (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) is (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is CN(CCCN)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1cccc(O)c1.
What is the InChIKey of (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is ZHHJMTYSWUSXSJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-25(9-3-8-23)21(28)26-20(13-4-2-5-15(27)10-13)17-12-29-18-7-6-14(22)11-16(18)19(17)24-26/h2,4-7,10-11,17,20,27H,3,8-9,12,23H2,1H3/t17-,20-/m1/s1.
What are the key properties of (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
(3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-N-(3-aminopropyl)-8-fluoro-3-(3-hydroxyphenyl)-N-methyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 91174603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).