1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole

C27H32FN7O2S — CID 59892792

IUPAC1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2CCCN2CCC(n3nnc4ccccc43)CC2)C1
InChIInChI=1S/C27H32FN7O2S/c1-38(36,37)33-18-13-25-23(19-33)27(20-7-9-21(28)10-8-20)30-34(25)15-4-14-32-16-11-22(12-17-32)35-26-6-3-2-5-24(26)29-31-35/h2-3,5-10,22H,4,11-19H2,1H3
InChIKeyDYLXGTVXACLDLG-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.48
Rot. Bonds7

About 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole

1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole (PubChem CID 59892792) has the molecular formula C27H32FN7O2S and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole
PubChem CID59892792
Molecular FormulaC27H32FN7O2S
Molecular Weight537.67 g/mol
Exact Mass537.23
IUPAC Name1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2CCCN2CCC(n3nnc4ccccc43)CC2)C1
InChIInChI=1S/C27H32FN7O2S/c1-38(36,37)33-18-13-25-23(19-33)27(20-7-9-21(28)10-8-20)30-34(25)15-4-14-32-16-11-22(12-17-32)35-26-6-3-2-5-24(26)29-31-35/h2-3,5-10,22H,4,11-19H2,1H3
InChIKeyDYLXGTVXACLDLG-UHFFFAOYSA-N
XLogP3.48
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?
The IUPAC name of 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole (CID 59892792) is 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?
The canonical SMILES for 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole is CS(=O)(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2CCCN2CCC(n3nnc4ccccc43)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?
The InChIKey is DYLXGTVXACLDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2S/c1-38(36,37)33-18-13-25-23(19-33)27(20-7-9-21(28)10-8-20)30-34(25)15-4-14-32-16-11-22(12-17-32)35-26-6-3-2-5-24(26)29-31-35/h2-3,5-10,22H,4,11-19H2,1H3.
What are the key properties of 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?
1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole has a molecular weight of 537.67 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole is sourced from PubChem (CID 59892792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).