ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate

C24H25F3N4O5 — CID 6615965

IUPACethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)CC1
InChIInChI=1S/C24H25F3N4O5/c1-4-36-23(33)14-7-9-30(10-8-14)22(32)16-13-28-31-20(24(25,26)27)12-17(29-21(16)31)15-5-6-18(34-2)19(11-15)35-3/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyJEFAFGZSBFDJDA-UHFFFAOYSA-N
MW506.48 g/mol
LogP3.85
Rot. Bonds6

About ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 6615965) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID6615965
Molecular FormulaC24H25F3N4O5
Molecular Weight506.48 g/mol
Exact Mass506.18
IUPAC Nameethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)CC1
InChIInChI=1S/C24H25F3N4O5/c1-4-36-23(33)14-7-9-30(10-8-14)22(32)16-13-28-31-20(24(25,26)27)12-17(29-21(16)31)15-5-6-18(34-2)19(11-15)35-3/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyJEFAFGZSBFDJDA-UHFFFAOYSA-N
XLogP3.85
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6552233
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
ethyl 4-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 19441568
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 5011272
(4-benzylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 59011454
morpholin-4-yl-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3878547
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1046587

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate (CID 6615965) is ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)CC1.
What is the InChIKey of ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is JEFAFGZSBFDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-4-36-23(33)14-7-9-30(10-8-14)22(32)16-13-28-31-20(24(25,26)27)12-17(29-21(16)31)15-5-6-18(34-2)19(11-15)35-3/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 506.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 6615965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).