7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H17F3N3O5- — CID 5060781

IUPAC7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)[O-])c3N2)cc(OC)c1OC
InChIInChI=1S/C17H18F3N3O5/c1-26-11-4-8(5-12(27-2)14(11)28-3)10-6-13(17(18,19)20)23-15(22-10)9(7-21-23)16(24)25/h4-5,7,10,13,22H,6H2,1-3H3,(H,24,25)/p-1
InChIKeyKWYRCMJZJUBVFA-UHFFFAOYSA-M
MW400.33 g/mol
LogP1.93
Rot. Bonds5

About 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 5060781) has the molecular formula C17H17F3N3O5- and a molecular weight of 400.33 g/mol. Its IUPAC name is 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID5060781
Molecular FormulaC17H17F3N3O5-
Molecular Weight400.33 g/mol
Exact Mass400.11
IUPAC Name7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)[O-])c3N2)cc(OC)c1OC
InChIInChI=1S/C17H18F3N3O5/c1-26-11-4-8(5-12(27-2)14(11)28-3)10-6-13(17(18,19)20)23-15(22-10)9(7-21-23)16(24)25/h4-5,7,10,13,22H,6H2,1-3H3,(H,24,25)/p-1
InChIKeyKWYRCMJZJUBVFA-UHFFFAOYSA-M
XLogP1.93
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5R,7S)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127563
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608618
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608619
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3332999
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
(5R,7R)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136695617
(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127578
(5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127574
(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135726884
(5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368830
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126996
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126997

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 5060781) is 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)[O-])c3N2)cc(OC)c1OC.
What is the InChIKey of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KWYRCMJZJUBVFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18F3N3O5/c1-26-11-4-8(5-12(27-2)14(11)28-3)10-6-13(17(18,19)20)23-15(22-10)9(7-21-23)16(24)25/h4-5,7,10,13,22H,6H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 400.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 5060781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).