ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate

C25H32ClFN4O3 — CID 130214536

IUPACethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
InChIInChI=1S/C25H32ClFN4O3/c1-4-34-25(33)18-7-10-29(11-8-18)17(3)24(32)30-12-9-21-16(2)28-31(23(21)15-30)14-19-5-6-20(26)13-22(19)27/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3
InChIKeyXDGCNEMUSKUPHI-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.58
Rot. Bonds6

About ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate

ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate (PubChem CID 130214536) has the molecular formula C25H32ClFN4O3 and a molecular weight of 491.01 g/mol. Its IUPAC name is ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate
PubChem CID130214536
Molecular FormulaC25H32ClFN4O3
Molecular Weight491.01 g/mol
Exact Mass490.21
IUPAC Nameethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
InChIInChI=1S/C25H32ClFN4O3/c1-4-34-25(33)18-7-10-29(11-8-18)17(3)24(32)30-12-9-21-16(2)28-31(23(21)15-30)14-19-5-6-20(26)13-22(19)27/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3
InChIKeyXDGCNEMUSKUPHI-UHFFFAOYSA-N
XLogP3.58
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate (CID 130214536) is ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.
What is the InChIKey of ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate?
The InChIKey is XDGCNEMUSKUPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O3/c1-4-34-25(33)18-7-10-29(11-8-18)17(3)24(32)30-12-9-21-16(2)28-31(23(21)15-30)14-19-5-6-20(26)13-22(19)27/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3.
What are the key properties of ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate?
ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate has a molecular weight of 491.01 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 130214536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).