5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate

C19H16ClF6N3O4 — CID 86345713

IUPAC5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
SMILESCCOC(=O)c1nn2c(c1Cl)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C19H16ClF6N3O4/c1-2-32-16(30)15-14(20)13-8-28(3-4-29(13)27-15)17(31)33-9-10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h5-7H,2-4,8-9H2,1H3
InChIKeyCHAVEBJTXZEFAU-UHFFFAOYSA-N
MW499.80 g/mol
LogP4.90
Rot. Bonds4

About 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate

5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate (PubChem CID 86345713) has the molecular formula C19H16ClF6N3O4 and a molecular weight of 499.80 g/mol. Its IUPAC name is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
PubChem CID86345713
Molecular FormulaC19H16ClF6N3O4
Molecular Weight499.80 g/mol
Exact Mass499.07
IUPAC Name5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
SMILESCCOC(=O)c1nn2c(c1Cl)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C19H16ClF6N3O4/c1-2-32-16(30)15-14(20)13-8-28(3-4-29(13)27-15)17(31)33-9-10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h5-7H,2-4,8-9H2,1H3
InChIKeyCHAVEBJTXZEFAU-UHFFFAOYSA-N
XLogP4.90
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.80
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
5-(tert-butyl) 3-ethyl 1-(4-fluorobenzyl)-7-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 91864710
5-(tert-butyl) 3-ethyl 1-(4-fluorobenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 91864699
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345518
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
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
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345672
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345711
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 86345714
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate
CID 86345753

Frequently Asked Questions

What is the IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
The IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate (CID 86345713) is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
The canonical SMILES for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate is CCOC(=O)c1nn2c(c1Cl)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
The InChIKey is CHAVEBJTXZEFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N3O4/c1-2-32-16(30)15-14(20)13-8-28(3-4-29(13)27-15)17(31)33-9-10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate?
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate has a molecular weight of 499.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxylate is sourced from PubChem (CID 86345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).