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

C20H21Cl3N4O2 — CID 90775988

IUPAC[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)C1C(C)=Nc2cc(Cl)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl3N4O2/c1-11-18(20(28)26-7-3-4-13(26)10-29-2)19(12-5-6-14(21)15(22)8-12)27-17(24-11)9-16(23)25-27/h5-6,8-9,13,18-19H,3-4,7,10H2,1-2H3/t13-,18?,19?/m0/s1
InChIKeyGJXXBHLKFGHTRP-MDAWKPQNSA-N
MW455.77 g/mol
LogP4.79
Rot. Bonds4

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

[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90775988) has the molecular formula C20H21Cl3N4O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90775988
Molecular FormulaC20H21Cl3N4O2
Molecular Weight455.77 g/mol
Exact Mass454.07
IUPAC Name[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)C1C(C)=Nc2cc(Cl)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl3N4O2/c1-11-18(20(28)26-7-3-4-13(26)10-29-2)19(12-5-6-14(21)15(22)8-12)27-17(24-11)9-16(23)25-27/h5-6,8-9,13,18-19H,3-4,7,10H2,1-2H3/t13-,18?,19?/m0/s1
InChIKeyGJXXBHLKFGHTRP-MDAWKPQNSA-N
XLogP4.79
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 91283008
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(diethylaminomethyl)piperidin-1-yl]methanone
CID 91414876
[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 91102748
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 91592919
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone
CID 91280116
[7-(3,4-dichlorophenyl)-5-methyl-3-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 123744750
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
7-(3,4-dichlorophenyl)-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91591488
7-(3,4-dichlorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91238940
N-cyclohexyl-7-(3,4-dichlorophenyl)-N-ethyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91460704
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone
CID 135843830
(2S)-N-(2,4-dichloro-3-methylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 72929137

Frequently Asked Questions

What is the IUPAC name of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 90775988) is [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-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(Cl)nn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GJXXBHLKFGHTRP-MDAWKPQNSA-N. The full InChI is InChI=1S/C20H21Cl3N4O2/c1-11-18(20(28)26-7-3-4-13(26)10-29-2)19(12-5-6-14(21)15(22)8-12)27-17(24-11)9-16(23)25-27/h5-6,8-9,13,18-19H,3-4,7,10H2,1-2H3/t13-,18?,19?/m0/s1.
What are the key properties of [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 455.77 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90775988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).