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

C20H21Cl3N4O2 — CID 91283008

IUPAC[2-chloro-7-(2,3-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)nn2C1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl3N4O2/c1-11-17(20(28)26-8-4-5-12(26)10-29-2)19(13-6-3-7-14(21)18(13)23)27-16(24-11)9-15(22)25-27/h3,6-7,9,12,17,19H,4-5,8,10H2,1-2H3/t12-,17?,19?/m0/s1
InChIKeyDSXOZKIOTSIRFT-YTRMGSRMSA-N
MW455.77 g/mol
LogP4.79
Rot. Bonds4

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

[2-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 91283008) has the molecular formula C20H21Cl3N4O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is [2-chloro-7-(2,3-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-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID91283008
Molecular FormulaC20H21Cl3N4O2
Molecular Weight455.77 g/mol
Exact Mass454.07
IUPAC Name[2-chloro-7-(2,3-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)nn2C1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl3N4O2/c1-11-17(20(28)26-8-4-5-12(26)10-29-2)19(13-6-3-7-14(21)18(13)23)27-16(24-11)9-15(22)25-27/h3,6-7,9,12,17,19H,4-5,8,10H2,1-2H3/t12-,17?,19?/m0/s1
InChIKeyDSXOZKIOTSIRFT-YTRMGSRMSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-7-(2,3-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-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 91283008) is [2-chloro-7-(2,3-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-(2,3-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-(2,3-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)nn2C1c1cccc(Cl)c1Cl.
What is the InChIKey of [2-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DSXOZKIOTSIRFT-YTRMGSRMSA-N. The full InChI is InChI=1S/C20H21Cl3N4O2/c1-11-17(20(28)26-8-4-5-12(26)10-29-2)19(13-6-3-7-14(21)18(13)23)27-16(24-11)9-15(22)25-27/h3,6-7,9,12,17,19H,4-5,8,10H2,1-2H3/t12-,17?,19?/m0/s1.
What are the key properties of [2-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[2-chloro-7-(2,3-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-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91283008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).