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

C22H25FN4O2 — CID 24784493

IUPAC(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN(C)CCN(C)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H25FN4O2/c1-25(2)11-12-26(3)22(28)27-21(15-7-5-4-6-8-15)18-14-29-19-10-9-16(23)13-17(19)20(18)24-27/h4-10,13,18,21H,11-12,14H2,1-3H3/t18-,21-/m1/s1
InChIKeyVAXHOYMWEPMYKW-WIYYLYMNSA-N
MW396.47 g/mol
LogP3.21
Rot. Bonds4

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

(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 24784493) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID24784493
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN(C)CCN(C)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H25FN4O2/c1-25(2)11-12-26(3)22(28)27-21(15-7-5-4-6-8-15)18-14-29-19-10-9-16(23)13-17(19)20(18)24-27/h4-10,13,18,21H,11-12,14H2,1-3H3/t18-,21-/m1/s1
InChIKeyVAXHOYMWEPMYKW-WIYYLYMNSA-N
XLogP3.21
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of (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) is (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is CN(C)CCN(C)C(=O)N1N=C2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is VAXHOYMWEPMYKW-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-25(2)11-12-26(3)22(28)27-21(15-7-5-4-6-8-15)18-14-29-19-10-9-16(23)13-17(19)20(18)24-27/h4-10,13,18,21H,11-12,14H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide?
(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 24784493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).