benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C15H14F3N3O2 — CID 66523230

IUPACbenzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2nc(C(F)(F)F)cc2C1
InChIInChI=1S/C15H14F3N3O2/c16-15(17,18)13-8-12-9-20(6-7-21(12)19-13)14(22)23-10-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2
InChIKeyCEDAWPPBXMTQCP-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.05
Rot. Bonds2

About benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 66523230) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID66523230
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Namebenzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2nc(C(F)(F)F)cc2C1
InChIInChI=1S/C15H14F3N3O2/c16-15(17,18)13-8-12-9-20(6-7-21(12)19-13)14(22)23-10-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2
InChIKeyCEDAWPPBXMTQCP-UHFFFAOYSA-N
XLogP3.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50832705
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 50832717
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832730
2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 67438408
1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832670
Benzyl ((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)carbamate
CID 91629688
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
[4-(Trifluoromethyl)phenyl]methyl pyrazolo[3,4-c]pyridine-6-carboxylate
CID 66719955
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
CID 68683229
4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one
CID 72703434
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 66523230) is benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(OCc1ccccc1)N1CCn2nc(C(F)(F)F)cc2C1.
What is the InChIKey of benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is CEDAWPPBXMTQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c16-15(17,18)13-8-12-9-20(6-7-21(12)19-13)14(22)23-10-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2.
What are the key properties of benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 66523230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).