(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one

C23H23F3N4O3 — CID 42943490

IUPAC(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)/C=C/c2c(C)nn3c(C(F)(F)F)ccnc23)c1
InChIInChI=1S/C23H23F3N4O3/c1-14-16(22-27-11-10-20(23(24,25)26)30(22)28-14)7-9-21(31)29-12-4-5-18(29)17-13-15(32-2)6-8-19(17)33-3/h6-11,13,18H,4-5,12H2,1-3H3/b9-7+
InChIKeyLPLVZONGEVSOCT-VQHVLOKHSA-N
MW460.46 g/mol
LogP4.45
Rot. Bonds5

About (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one

(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one (PubChem CID 42943490) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one
PubChem CID42943490
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)/C=C/c2c(C)nn3c(C(F)(F)F)ccnc23)c1
InChIInChI=1S/C23H23F3N4O3/c1-14-16(22-27-11-10-20(23(24,25)26)30(22)28-14)7-9-21(31)29-12-4-5-18(29)17-13-15(32-2)6-8-19(17)33-3/h6-11,13,18H,4-5,12H2,1-3H3/b9-7+
InChIKeyLPLVZONGEVSOCT-VQHVLOKHSA-N
XLogP4.45
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 43050422
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636836
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 26818010
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55756866
2-(2,5-dimethoxyphenyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 60562617
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46493324
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
2-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51204890
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one (CID 42943490) is (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one is COc1ccc(OC)c(C2CCCN2C(=O)/C=C/c2c(C)nn3c(C(F)(F)F)ccnc23)c1.
What is the InChIKey of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one?
The InChIKey is LPLVZONGEVSOCT-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-14-16(22-27-11-10-20(23(24,25)26)30(22)28-14)7-9-21(31)29-12-4-5-18(29)17-13-15(32-2)6-8-19(17)33-3/h6-11,13,18H,4-5,12H2,1-3H3/b9-7+.
What are the key properties of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one?
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one has a molecular weight of 460.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 42943490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).