(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C16H21F3N4O2 — CID 154848780

IUPAC(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C16H21F3N4O2/c17-16(18,19)8-23-7-13(14(21-23)9-1-2-9)20-15(25)22-5-10-3-12(24)4-11(10)6-22/h7,9-12,24H,1-6,8H2,(H,20,25)/t10-,11+,12?
InChIKeyKRHQODCWMBESLH-FOSCPWQOSA-N
MW358.36 g/mol
LogP2.56
Rot. Bonds3

About (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 154848780) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID154848780
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C16H21F3N4O2/c17-16(18,19)8-23-7-13(14(21-23)9-1-2-9)20-15(25)22-5-10-3-12(24)4-11(10)6-22/h7,9-12,24H,1-6,8H2,(H,20,25)/t10-,11+,12?
InChIKeyKRHQODCWMBESLH-FOSCPWQOSA-N
XLogP2.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 154848781
3-cyclopropyl-4-ethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 162615531
(3aR,6aS)-2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 136585572
N-(3-cyclopropyl-1-methylpyrazol-4-yl)-2,6-diethylmorpholine-4-carboxamide
CID 128858318
N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide
CID 123842291
3-cyclopropyl-N-[(2,2-dimethyloxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 167893529
(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 154847884
3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide
CID 136555091
N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]cyclobutanecarboxamide
CID 75475685
(3R)-3-(pyrrolidin-1-ylmethyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 97333918
N-(1-ethyl-1,2,4-triazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123142
3-cyclopropyl-1-(2,2,3,3-tetrafluoropropyl)pyrazole-4-carboxylic acid
CID 19622820

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 154848780) is (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is KRHQODCWMBESLH-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c17-16(18,19)8-23-7-13(14(21-23)9-1-2-9)20-15(25)22-5-10-3-12(24)4-11(10)6-22/h7,9-12,24H,1-6,8H2,(H,20,25)/t10-,11+,12?.
What are the key properties of (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 154848780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).