(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

C25H29FN4O3 — CID 68594008

About (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

(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 (PubChem CID 68594008) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 68594008
• Molecular Formula: C25H29FN4O3
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: (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
• SMILES: CN1CCCC(CN(C)C(=O)N2N=C3c4cc(F)ccc4OC[C@@H]3[C@H]2c2cccc(O)c2)C1
• InChI: InChI=1S/C25H29FN4O3/c1-28-10-4-5-16(13-28)14-29(2)25(32)30-24(17-6-3-7-19(31)11-17)21-15-33-22-9-8-18(26)12-20(22)23(21)27-30/h3,6-9,11-12,16,21,24,31H,4-5,10,13-15H2,1-2H3/t16?,21-,24+/m0/s1
• InChIKey: HKOKTCQSVGZBQT-RIXXNRIWSA-N
• XLogP: 3.69
• TPSA: 68.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN1CCCC(CN(C)C(=O)N2N=C3c4cc(F)ccc4OC[C@@H]3[C@H]2c2cccc(O)c2)C1.

What is the InChIKey of (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?

The InChIKey is HKOKTCQSVGZBQT-RIXXNRIWSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-28-10-4-5-16(13-28)14-29(2)25(32)30-24(17-6-3-7-19(31)11-17)21-15-33-22-9-8-18(26)12-20(22)23(21)27-30/h3,6-9,11-12,16,21,24,31H,4-5,10,13-15H2,1-2H3/t16?,21-,24+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 452.53 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 68594008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).