(2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C24H28F3N5O3 — CID 6733642

IUPAC(2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1ccccc1COC(=O)N1CCN(c2cc(C(F)(F)F)nc3cc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C24H28F3N5O3/c1-23(2,3)18-13-20-28-19(24(25,26)27)14-21(32(20)29-18)30-9-11-31(12-10-30)22(33)35-15-16-7-5-6-8-17(16)34-4/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyPLPYCQNKHPHIMK-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.51
Rot. Bonds4

About (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

(2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 6733642) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID6733642
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name(2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCOc1ccccc1COC(=O)N1CCN(c2cc(C(F)(F)F)nc3cc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C24H28F3N5O3/c1-23(2,3)18-13-20-28-19(24(25,26)27)14-21(32(20)29-18)30-9-11-31(12-10-30)22(33)35-15-16-7-5-6-8-17(16)34-4/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyPLPYCQNKHPHIMK-UHFFFAOYSA-N
XLogP4.51
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 6733642) is (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is COc1ccccc1COC(=O)N1CCN(c2cc(C(F)(F)F)nc3cc(C(C)(C)C)nn23)CC1.
What is the InChIKey of (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is PLPYCQNKHPHIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-23(2,3)18-13-20-28-19(24(25,26)27)14-21(32(20)29-18)30-9-11-31(12-10-30)22(33)35-15-16-7-5-6-8-17(16)34-4/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
(2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 6733642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).