7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C20H15Cl2F3N4OS — CID 90707997

IUPAC7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NCc1cccs1
InChIInChI=1S/C20H15Cl2F3N4OS/c1-10-17(19(30)26-9-12-3-2-6-31-12)18(11-4-5-13(21)14(22)7-11)29-16(27-10)8-15(28-29)20(23,24)25/h2-8,17-18H,9H2,1H3,(H,26,30)
InChIKeyBPNZAEZIIGFCOJ-UHFFFAOYSA-N
MW487.33 g/mol
LogP5.90
Rot. Bonds4

About 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90707997) has the molecular formula C20H15Cl2F3N4OS and a molecular weight of 487.33 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90707997
Molecular FormulaC20H15Cl2F3N4OS
Molecular Weight487.33 g/mol
Exact Mass486.03
IUPAC Name7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NCc1cccs1
InChIInChI=1S/C20H15Cl2F3N4OS/c1-10-17(19(30)26-9-12-3-2-6-31-12)18(11-4-5-13(21)14(22)7-11)29-16(27-10)8-15(28-29)20(23,24)25/h2-8,17-18H,9H2,1H3,(H,26,30)
InChIKeyBPNZAEZIIGFCOJ-UHFFFAOYSA-N
XLogP5.90
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.33
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90707997) is 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NCc1cccs1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BPNZAEZIIGFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4OS/c1-10-17(19(30)26-9-12-3-2-6-31-12)18(11-4-5-13(21)14(22)7-11)29-16(27-10)8-15(28-29)20(23,24)25/h2-8,17-18H,9H2,1H3,(H,26,30).
What are the key properties of 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 487.33 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90707997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).