tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate

C26H30F3N5O4 — CID 70976717

IUPACtert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C26H30F3N5O4/c1-15-14-32(24(36)38-25(3,4)5)11-12-33(15)23(35)19-13-30-34-21(26(27,28)29)16(2)20(31-22(19)34)17-7-9-18(37-6)10-8-17/h7-10,13,15H,11-12,14H2,1-6H3/t15-/m1/s1
InChIKeyMIJCNKDZDZCQGU-OAHLLOKOSA-N
MW533.55 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 70976717) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID70976717
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Nametert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C26H30F3N5O4/c1-15-14-32(24(36)38-25(3,4)5)11-12-33(15)23(35)19-13-30-34-21(26(27,28)29)16(2)20(31-22(19)34)17-7-9-18(37-6)10-8-17/h7-10,13,15H,11-12,14H2,1-6H3/t15-/m1/s1
InChIKeyMIJCNKDZDZCQGU-OAHLLOKOSA-N
XLogP4.81
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate (CID 70976717) is tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate is COc1ccc(-c2nc3c(C(=O)N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MIJCNKDZDZCQGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-15-14-32(24(36)38-25(3,4)5)11-12-33(15)23(35)19-13-30-34-21(26(27,28)29)16(2)20(31-22(19)34)17-7-9-18(37-6)10-8-17/h7-10,13,15H,11-12,14H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 70976717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).