7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

C18H17Cl2F3N4O2S — CID 91124149

IUPAC7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H17Cl2F3N4O2S/c1-10-17(30(28,29)26-6-2-3-7-26)16(11-4-5-12(19)13(20)8-11)27-15(24-10)9-14(25-27)18(21,22)23/h4-5,8-9,16-17H,2-3,6-7H2,1H3
InChIKeyPMHQDTJIIHIBLN-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.70
Rot. Bonds3

About 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91124149) has the molecular formula C18H17Cl2F3N4O2S and a molecular weight of 481.33 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91124149
Molecular FormulaC18H17Cl2F3N4O2S
Molecular Weight481.33 g/mol
Exact Mass480.04
IUPAC Name7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H17Cl2F3N4O2S/c1-10-17(30(28,29)26-6-2-3-7-26)16(11-4-5-12(19)13(20)8-11)27-15(24-10)9-14(25-27)18(21,22)23/h4-5,8-9,16-17H,2-3,6-7H2,1H3
InChIKeyPMHQDTJIIHIBLN-UHFFFAOYSA-N
XLogP4.70
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Chlorophenyl)-6-(4-chlorophenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90698365
N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90718997
7-(3,4-Dichlorophenyl)-5-methyl-6-piperidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90810036
7-(4-Chlorophenyl)-5-methyl-6-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90814205
4-[[7-(3,4-Dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]sulfonyl]morpholine
CID 90894627
6-Benzylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90921664
7-(3,4-dichlorophenyl)-N,5-dimethyl-N-propylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90925336
7-(4-Chlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 90927213
N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90966285
N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide
CID 90977321
7-(3,4-dichlorophenyl)-N,5-dimethyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90980216
N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91031514

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91124149) is 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)N1CCCC1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is PMHQDTJIIHIBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N4O2S/c1-10-17(30(28,29)26-6-2-3-7-26)16(11-4-5-12(19)13(20)8-11)27-15(24-10)9-14(25-27)18(21,22)23/h4-5,8-9,16-17H,2-3,6-7H2,1H3.
What are the key properties of 7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(3,4-dichlorophenyl)-5-methyl-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 481.33 g/mol, XLogP of 4.70, 3 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-6-pyrrolidin-1-ylsulfonyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91124149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).