[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

C20H22ClF3N4O3 — CID 2884988

IUPAC[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C20H22ClF3N4O3/c1-30-13-6-5-11(9-14(13)31-2)12-10-15(20(22,23)24)28-18(25-12)16(21)17(26-28)19(29)27-7-3-4-8-27/h5-6,9,12,15,25H,3-4,7-8,10H2,1-2H3
InChIKeyHBWUGFIMWDRMMN-UHFFFAOYSA-N
MW458.87 g/mol
LogP4.45
Rot. Bonds4

About [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 2884988) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID2884988
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Name[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C20H22ClF3N4O3/c1-30-13-6-5-11(9-14(13)31-2)12-10-15(20(22,23)24)28-18(25-12)16(21)17(26-28)19(29)27-7-3-4-8-27/h5-6,9,12,15,25H,3-4,7-8,10H2,1-2H3
InChIKeyHBWUGFIMWDRMMN-UHFFFAOYSA-N
XLogP4.45
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (CID 2884988) is [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3N2)cc1OC.
What is the InChIKey of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HBWUGFIMWDRMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-30-13-6-5-11(9-14(13)31-2)12-10-15(20(22,23)24)28-18(25-12)16(21)17(26-28)19(29)27-7-3-4-8-27/h5-6,9,12,15,25H,3-4,7-8,10H2,1-2H3.
What are the key properties of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 458.87 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2884988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).