(6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C20H21F3N4O3 — CID 158463828

IUPAC(6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESC[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H21F3N4O3/c1-11-7-27-16(13(6-24-27)17(28)5-20(2)9-30-10-20)8-26(11)19(29)25-12-3-14(21)18(23)15(22)4-12/h3-4,6,11H,5,7-10H2,1-2H3,(H,25,29)/t11-/m0/s1
InChIKeyWLOXBMKYMKELMX-NSHDSACASA-N
MW422.41 g/mol
LogP3.35
Rot. Bonds4

About (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

(6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 158463828) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID158463828
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESC[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H21F3N4O3/c1-11-7-27-16(13(6-24-27)17(28)5-20(2)9-30-10-20)8-26(11)19(29)25-12-3-14(21)18(23)15(22)4-12/h3-4,6,11H,5,7-10H2,1-2H3,(H,25,29)/t11-/m0/s1
InChIKeyWLOXBMKYMKELMX-NSHDSACASA-N
XLogP3.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide with MolForge

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Related Compounds

3-cyclopentyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483794
(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484522
(6S)-6-methyl-3-(3-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483849
(6S)-3-[2-hydroxyethyl(methylsulfonyl)amino]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 145440471
(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484200
(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182632
(6S)-6-methyl-3-(3-methyl-1,2,5-thiadiazolidin-2-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182797
1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 121484318
(6S)-3-[4-(methoxymethyl)pyrazol-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483815
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
(6S)-3-[2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 145440401
(6S)-N-(3,4-difluoro-5-methylphenyl)-6-methyl-3-(4-methyl-2-oxo-1,3-oxazinan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 163845619

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 158463828) is (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is C[C@H]1Cn2ncc(C(=O)CC3(C)COC3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is WLOXBMKYMKELMX-NSHDSACASA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-11-7-27-16(13(6-24-27)17(28)5-20(2)9-30-10-20)8-26(11)19(29)25-12-3-14(21)18(23)15(22)4-12/h3-4,6,11H,5,7-10H2,1-2H3,(H,25,29)/t11-/m0/s1.
What are the key properties of (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
(6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 158463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).