[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H18F6N4O4 — CID 90462716

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCON(C)C(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H18F6N4O4/c1-27(32-2)16(30)15-8-14-9-28(3-4-29(14)26-15)17(31)33-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYTVSOSIRMCIIHE-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.71
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90462716) has the molecular formula C19H18F6N4O4 and a molecular weight of 480.37 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90462716
Molecular FormulaC19H18F6N4O4
Molecular Weight480.37 g/mol
Exact Mass480.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCON(C)C(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H18F6N4O4/c1-27(32-2)16(30)15-8-14-9-28(3-4-29(14)26-15)17(31)33-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYTVSOSIRMCIIHE-UHFFFAOYSA-N
XLogP3.71
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
Ethyl 1-{1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-YL}-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 46097777
4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2-(4-fluorophenyl)morpholine
CID 56879889
3-{1-[2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-piperidin-4-yl}-benzoic acid ethyl ester
CID 66973344
Methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate
CID 70829626
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
5-[[3-Methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345555
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556
2-O-ethyl 5-O-[[3-methyl-5-(trifluoromethyl)phenyl]methyl] 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345557
3,5-bis(trifluoromethyl)benzyl 2-(methoxy(methyl)carbamoyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345595
5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345631
5-O-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345634

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90462716) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CON(C)C(=O)c1cc2n(n1)CCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is YTVSOSIRMCIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O4/c1-27(32-2)16(30)15-8-14-9-28(3-4-29(14)26-15)17(31)33-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[methoxy(methyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90462716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).