4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

C29H28ClF2N3O — CID 70449773

IUPAC4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O.ClH/c30-24-12-8-22(9-13-24)28(35)7-4-17-33-18-16-27-26(20-33)29(23-10-14-25(31)15-11-23)32-34(27)19-21-5-2-1-3-6-21;/h1-3,5-6,8-15H,4,7,16-20H2;1H
InChIKeyNMIYWCCQCFUUBK-UHFFFAOYSA-N
MW508.01 g/mol
LogP6.32
Rot. Bonds8

About 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 70449773) has the molecular formula C29H28ClF2N3O and a molecular weight of 508.01 g/mol. Its IUPAC name is 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID70449773
Molecular FormulaC29H28ClF2N3O
Molecular Weight508.01 g/mol
Exact Mass507.19
IUPAC Name4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O.ClH/c30-24-12-8-22(9-13-24)28(35)7-4-17-33-18-16-27-26(20-33)29(23-10-14-25(31)15-11-23)32-34(27)19-21-5-2-1-3-6-21;/h1-3,5-6,8-15H,4,7,16-20H2;1H
InChIKeyNMIYWCCQCFUUBK-UHFFFAOYSA-N
XLogP6.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 70449773) is 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is Cl.O=C(CCCN1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is NMIYWCCQCFUUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O.ClH/c30-24-12-8-22(9-13-24)28(35)7-4-17-33-18-16-27-26(20-33)29(23-10-14-25(31)15-11-23)32-34(27)19-21-5-2-1-3-6-21;/h1-3,5-6,8-15H,4,7,16-20H2;1H.
What are the key properties of 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 508.01 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 70449773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).