ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

About ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 145403203) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name	ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID	145403203
Molecular Formula	C21H27F3N4O2S
Molecular Weight	456.53 g/mol
Exact Mass	456.18
IUPAC Name	ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILES	CC.C[C@H]1Cn2ncc(SC3CCC(O)C3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChI	InChI=1S/C19H21F3N4O2S.C2H6/c1-10-8-26-16(17(7-23-26)29-13-3-2-12(27)6-13)9-25(10)19(28)24-11-4-14(20)18(22)15(21)5-11;1-2/h4-5,7,10,12-13,27H,2-3,6,8-9H2,1H3,(H,24,28);1-2H3/t10-,12?,13?;/m0./s1
InChIKey	MPUCJUVOOFTACA-NSPSATBFSA-N
XLogP	4.77
TPSA	70.39 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?

The IUPAC name of ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 145403203) is ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

What is the SMILES notation for ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?

The canonical SMILES for ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is CC.C[C@H]1Cn2ncc(SC3CCC(O)C3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.

What is the InChIKey of ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?

The InChIKey is MPUCJUVOOFTACA-NSPSATBFSA-N. The full InChI is InChI=1S/C19H21F3N4O2S.C2H6/c1-10-8-26-16(17(7-23-26)29-13-3-2-12(27)6-13)9-25(10)19(28)24-11-4-14(20)18(22)15(21)5-11;1-2/h4-5,7,10,12-13,27H,2-3,6,8-9H2,1H3,(H,24,28);1-2H3/t10-,12?,13?;/m0./s1.

What are the key properties of ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?

ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(6S)-3-(3-hydroxycyclopentyl)sulfanyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 145403203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).