[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone

C19H19Cl3N4O — CID 91026037

IUPAC[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESCC1=Nc2c(Cl)cnn2C(c2cccc(Cl)c2Cl)C1C(=O)N1CCCCC1
InChIInChI=1S/C19H19Cl3N4O/c1-11-15(19(27)25-8-3-2-4-9-25)17(12-6-5-7-13(20)16(12)22)26-18(24-11)14(21)10-23-26/h5-7,10,15,17H,2-4,8-9H2,1H3
InChIKeySXFMTCLBVACKCC-UHFFFAOYSA-N
MW425.75 g/mol
LogP5.17
Rot. Bonds2

About [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone

[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 91026037) has the molecular formula C19H19Cl3N4O and a molecular weight of 425.75 g/mol. Its IUPAC name is [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
PubChem CID91026037
Molecular FormulaC19H19Cl3N4O
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Name[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESCC1=Nc2c(Cl)cnn2C(c2cccc(Cl)c2Cl)C1C(=O)N1CCCCC1
InChIInChI=1S/C19H19Cl3N4O/c1-11-15(19(27)25-8-3-2-4-9-25)17(12-6-5-7-13(20)16(12)22)26-18(24-11)14(21)10-23-26/h5-7,10,15,17H,2-4,8-9H2,1H3
InChIKeySXFMTCLBVACKCC-UHFFFAOYSA-N
XLogP5.17
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 91026037) is [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone is CC1=Nc2c(Cl)cnn2C(c2cccc(Cl)c2Cl)C1C(=O)N1CCCCC1.
What is the InChIKey of [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is SXFMTCLBVACKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N4O/c1-11-15(19(27)25-8-3-2-4-9-25)17(12-6-5-7-13(20)16(12)22)26-18(24-11)14(21)10-23-26/h5-7,10,15,17H,2-4,8-9H2,1H3.
What are the key properties of [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 425.75 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 91026037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).