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

C21H23F6N5O2 — CID 90460986

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN1CCN(c2cc3n(n2)CCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C21H23F6N5O2/c1-29-2-4-30(5-3-29)18-11-17-12-31(6-7-32(17)28-18)19(33)34-13-14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h8-11H,2-7,12-13H2,1H3
InChIKeyPWXXLZKBWHVGDL-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.82
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90460986) has the molecular formula C21H23F6N5O2 and a molecular weight of 491.44 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90460986
Molecular FormulaC21H23F6N5O2
Molecular Weight491.44 g/mol
Exact Mass491.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN1CCN(c2cc3n(n2)CCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C21H23F6N5O2/c1-29-2-4-30(5-3-29)18-11-17-12-31(6-7-32(17)28-18)19(33)34-13-14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h8-11H,2-7,12-13H2,1H3
InChIKeyPWXXLZKBWHVGDL-UHFFFAOYSA-N
XLogP3.82
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90460986) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CN1CCN(c2cc3n(n2)CCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PWXXLZKBWHVGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5O2/c1-29-2-4-30(5-3-29)18-11-17-12-31(6-7-32(17)28-18)19(33)34-13-14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h8-11H,2-7,12-13H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 491.44 g/mol, XLogP of 3.82, 3 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-(4-methylpiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90460986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).