methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C24H28FN5O4 — CID 126741808

IUPACmethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)OC)nc3c2c(C(C)C)nn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN5O4/c1-5-34-24(32)29-12-10-28(11-13-29)19-14-18(23(31)33-4)26-22-20(19)21(15(2)3)27-30(22)17-8-6-16(25)7-9-17/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyJNMQPRWXTOVVGZ-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741808) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741808
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Namemethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)OC)nc3c2c(C(C)C)nn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN5O4/c1-5-34-24(32)29-12-10-28(11-13-29)19-14-18(23(31)33-4)26-22-20(19)21(15(2)3)27-30(22)17-8-6-16(25)7-9-17/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyJNMQPRWXTOVVGZ-UHFFFAOYSA-N
XLogP3.75
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741808) is methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)N1CCN(c2cc(C(=O)OC)nc3c2c(C(C)C)nn3-c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is JNMQPRWXTOVVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-5-34-24(32)29-12-10-28(11-13-29)19-14-18(23(31)33-4)26-22-20(19)21(15(2)3)27-30(22)17-8-6-16(25)7-9-17/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).