[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C21H21Cl2F3N4O2 — CID 90762891

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2F3N4O2/c1-11-18(20(31)29-7-3-4-13(29)10-32-2)19(12-5-6-14(22)15(23)8-12)30-17(27-11)9-16(28-30)21(24,25)26/h5-6,8-9,13,18-19H,3-4,7,10H2,1-2H3/t13-,18?,19?/m0/s1
InChIKeyITIMLAVTMBCJAX-MDAWKPQNSA-N
MW489.33 g/mol
LogP5.16
Rot. Bonds4

About [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90762891) has the molecular formula C21H21Cl2F3N4O2 and a molecular weight of 489.33 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90762891
Molecular FormulaC21H21Cl2F3N4O2
Molecular Weight489.33 g/mol
Exact Mass488.10
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2F3N4O2/c1-11-18(20(31)29-7-3-4-13(29)10-32-2)19(12-5-6-14(22)15(23)8-12)30-17(27-11)9-16(28-30)21(24,25)26/h5-6,8-9,13,18-19H,3-4,7,10H2,1-2H3/t13-,18?,19?/m0/s1
InChIKeyITIMLAVTMBCJAX-MDAWKPQNSA-N
XLogP5.16
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 90762891) is [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ITIMLAVTMBCJAX-MDAWKPQNSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O2/c1-11-18(20(31)29-7-3-4-13(29)10-32-2)19(12-5-6-14(22)15(23)8-12)30-17(27-11)9-16(28-30)21(24,25)26/h5-6,8-9,13,18-19H,3-4,7,10H2,1-2H3/t13-,18?,19?/m0/s1.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 489.33 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90762891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).