(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide

C25H29FN4O2 — CID 68593988

IUPAC(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN(CCCN1CCCC1)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-28(12-7-15-29-13-5-6-14-29)25(31)30-24(18-8-3-2-4-9-18)21-17-32-22-11-10-19(26)16-20(22)23(21)27-30/h2-4,8-11,16,21,24H,5-7,12-15,17H2,1H3/t21-,24-/m1/s1
InChIKeyGMJMKJXENYNGPS-ZJSXRUAMSA-N
MW436.53 g/mol
LogP4.13
Rot. Bonds5

About (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide

(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 68593988) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID68593988
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN(CCCN1CCCC1)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-28(12-7-15-29-13-5-6-14-29)25(31)30-24(18-8-3-2-4-9-18)21-17-32-22-11-10-19(26)16-20(22)23(21)27-30/h2-4,8-11,16,21,24H,5-7,12-15,17H2,1H3/t21-,24-/m1/s1
InChIKeyGMJMKJXENYNGPS-ZJSXRUAMSA-N
XLogP4.13
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide with MolForge

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Related Compounds

(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)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 91570968
(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,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
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
1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
CID 11554748
2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone
CID 11547700
1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
CID 70973816

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of (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) is (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is CN(CCCN1CCCC1)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is GMJMKJXENYNGPS-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-28(12-7-15-29-13-5-6-14-29)25(31)30-24(18-8-3-2-4-9-18)21-17-32-22-11-10-19(26)16-20(22)23(21)27-30/h2-4,8-11,16,21,24H,5-7,12-15,17H2,1H3/t21-,24-/m1/s1.
What are the key properties of (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 68593988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).