tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate

C20H21FN4O2 — CID 23588927

IUPACtert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1CN
InChIInChI=1S/C20H21FN4O2/c1-20(2,3)27-19(26)25-16(12-22)17(13-8-10-23-11-9-13)18(24-25)14-4-6-15(21)7-5-14/h4-11H,12,22H2,1-3H3
InChIKeyXBUAEVWAFMFUIH-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate

tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate (PubChem CID 23588927) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
PubChem CID23588927
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Nametert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1CN
InChIInChI=1S/C20H21FN4O2/c1-20(2,3)27-19(26)25-16(12-22)17(13-8-10-23-11-9-13)18(24-25)14-4-6-15(21)7-5-14/h4-11H,12,22H2,1-3H3
InChIKeyXBUAEVWAFMFUIH-UHFFFAOYSA-N
XLogP3.99
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate (CID 23588927) is tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1CN.
What is the InChIKey of tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
The InChIKey is XBUAEVWAFMFUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-20(2,3)27-19(26)25-16(12-22)17(13-8-10-23-11-9-13)18(24-25)14-4-6-15(21)7-5-14/h4-11H,12,22H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate is sourced from PubChem (CID 23588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).