2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine

C26H29FN8O2 — CID 174424755

IUPAC2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine
SMILESCC(C)(C)C1CN(c2n[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1C(=O)O.c1cnnnc1
InChIInChI=1S/C23H26FN5O2.C3H3N3/c1-23(2,3)18-14-28(12-13-29(18)22(30)31)21-19(15-8-10-25-11-9-15)20(26-27-21)16-4-6-17(24)7-5-16;1-2-4-6-5-3-1/h4-11,18H,12-14H2,1-3H3,(H,26,27)(H,30,31);1-3H
InChIKeyNQNJKJFITAXVBD-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.36
Rot. Bonds3

About 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine

2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine (PubChem CID 174424755) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine.

Molecular Properties

Compound Name2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine
PubChem CID174424755
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine
SMILESCC(C)(C)C1CN(c2n[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1C(=O)O.c1cnnnc1
InChIInChI=1S/C23H26FN5O2.C3H3N3/c1-23(2,3)18-14-28(12-13-29(18)22(30)31)21-19(15-8-10-25-11-9-15)20(26-27-21)16-4-6-17(24)7-5-16;1-2-4-6-5-3-1/h4-11,18H,12-14H2,1-3H3,(H,26,27)(H,30,31);1-3H
InChIKeyNQNJKJFITAXVBD-UHFFFAOYSA-N
XLogP4.36
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine?
The IUPAC name of 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine (CID 174424755) is 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine.
What is the SMILES notation for 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine?
The canonical SMILES for 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine is CC(C)(C)C1CN(c2n[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1C(=O)O.c1cnnnc1.
What is the InChIKey of 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine?
The InChIKey is NQNJKJFITAXVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2.C3H3N3/c1-23(2,3)18-14-28(12-13-29(18)22(30)31)21-19(15-8-10-25-11-9-15)20(26-27-21)16-4-6-17(24)7-5-16;1-2-4-6-5-3-1/h4-11,18H,12-14H2,1-3H3,(H,26,27)(H,30,31);1-3H.
What are the key properties of 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine?
2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine has a molecular weight of 504.57 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine is sourced from PubChem (CID 174424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).