5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C17H12ClF6N3O4 — CID 86345714

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1Cl)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C17H12ClF6N3O4/c18-12-11-6-26(1-2-27(11)25-13(12)14(28)29)15(30)31-7-8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h3-5H,1-2,6-7H2,(H,28,29)
InChIKeyAHLUHWKOTIYFGC-UHFFFAOYSA-N
MW471.74 g/mol
LogP4.42
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 86345714) has the molecular formula C17H12ClF6N3O4 and a molecular weight of 471.74 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID86345714
Molecular FormulaC17H12ClF6N3O4
Molecular Weight471.74 g/mol
Exact Mass471.04
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1Cl)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C17H12ClF6N3O4/c18-12-11-6-26(1-2-27(11)25-13(12)14(28)29)15(30)31-7-8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h3-5H,1-2,6-7H2,(H,28,29)
InChIKeyAHLUHWKOTIYFGC-UHFFFAOYSA-N
XLogP4.42
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.74
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[3-Methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345555
5-[2-[3,5-Bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345630
5-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345667
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345671
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]-7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345712
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
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
5-(((3,5-bis(trifluoromethyl)benzyl)oxy)carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345924
5-[[3-Fluoro-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346014
5-[(3,5-Difluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346059

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 86345714) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is O=C(O)c1nn2c(c1Cl)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is AHLUHWKOTIYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6N3O4/c18-12-11-6-26(1-2-27(11)25-13(12)14(28)29)15(30)31-7-8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h3-5H,1-2,6-7H2,(H,28,29).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 471.74 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 86345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).