methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate

C24H23FN4O4 — CID 42156501

IUPACmethyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H23FN4O4/c1-33-24(32)20-8-3-2-7-19(20)23(31)28-13-10-18(11-14-28)29-21(9-12-26-29)27-22(30)16-5-4-6-17(25)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,30)
InChIKeyPVJQEWVAKZJDAV-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate

methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate (PubChem CID 42156501) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate
PubChem CID42156501
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Namemethyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H23FN4O4/c1-33-24(32)20-8-3-2-7-19(20)23(31)28-13-10-18(11-14-28)29-21(9-12-26-29)27-22(30)16-5-4-6-17(25)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,30)
InChIKeyPVJQEWVAKZJDAV-UHFFFAOYSA-N
XLogP3.54
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate (CID 42156501) is methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is PVJQEWVAKZJDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-33-24(32)20-8-3-2-7-19(20)23(31)28-13-10-18(11-14-28)29-21(9-12-26-29)27-22(30)16-5-4-6-17(25)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,30).
What are the key properties of methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate?
methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 450.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[(3-fluorobenzoyl)amino]pyrazol-1-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 42156501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).