[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C23H27F3N4O4 — CID 159966362

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCn3nc(C(=O)CN4CCC[C@H]4CO)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O4/c1-15-7-16(9-17(8-15)23(24,25)26)14-34-22(33)29-5-6-30-19(11-29)10-20(27-30)21(32)12-28-4-2-3-18(28)13-31/h7-10,18,31H,2-6,11-14H2,1H3/t18-/m0/s1
InChIKeyIDWYZUDWCFVCCO-SFHVURJKSA-N
MW480.49 g/mol
LogP3.00
Rot. Bonds6

About [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 159966362) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID159966362
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCn3nc(C(=O)CN4CCC[C@H]4CO)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O4/c1-15-7-16(9-17(8-15)23(24,25)26)14-34-22(33)29-5-6-30-19(11-29)10-20(27-30)21(32)12-28-4-2-3-18(28)13-31/h7-10,18,31H,2-6,11-14H2,1H3/t18-/m0/s1
InChIKeyIDWYZUDWCFVCCO-SFHVURJKSA-N
XLogP3.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 163916492
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340
5-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 153166308
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 161067955
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700395
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118875563
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504
9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90460059

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 159966362) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1cc(COC(=O)N2CCn3nc(C(=O)CN4CCC[C@H]4CO)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is IDWYZUDWCFVCCO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-15-7-16(9-17(8-15)23(24,25)26)14-34-22(33)29-5-6-30-19(11-29)10-20(27-30)21(32)12-28-4-2-3-18(28)13-31/h7-10,18,31H,2-6,11-14H2,1H3/t18-/m0/s1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 159966362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).