(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide

C24H29FN4O2 — CID 91570968

IUPAC(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCCN(CCCN(C)C)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C24H29FN4O2/c1-4-28(14-8-13-27(2)3)24(30)29-23(17-9-6-5-7-10-17)20-16-31-21-12-11-18(25)15-19(21)22(20)26-29/h5-7,9-12,15,20,23H,4,8,13-14,16H2,1-3H3/t20-,23-/m1/s1
InChIKeyTUHAEXBLCHACST-NFBKMPQASA-N
MW424.52 g/mol
LogP3.99
Rot. Bonds6

About (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide

(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 91570968) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID91570968
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCCN(CCCN(C)C)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C24H29FN4O2/c1-4-28(14-8-13-27(2)3)24(30)29-23(17-9-6-5-7-10-17)20-16-31-21-12-11-18(25)15-19(21)22(20)26-29/h5-7,9-12,15,20,23H,4,8,13-14,16H2,1-3H3/t20-,23-/m1/s1
InChIKeyTUHAEXBLCHACST-NFBKMPQASA-N
XLogP3.99
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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-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
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-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
CID 68608149
(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-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
CID 70973816
2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile
CID 141048984
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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of (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) is (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is CCN(CCCN(C)C)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is TUHAEXBLCHACST-NFBKMPQASA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-4-28(14-8-13-27(2)3)24(30)29-23(17-9-6-5-7-10-17)20-16-31-21-12-11-18(25)15-19(21)22(20)26-29/h5-7,9-12,15,20,23H,4,8,13-14,16H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
(3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-N-[3-(dimethylamino)propyl]-N-ethyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 91570968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).