tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate

C24H20ClF3N6O2 — CID 23080645

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C24H20ClF3N6O2/c1-23(2,3)36-22(35)30-19-12-14(9-10-29-19)17-13-34(20-8-7-18(25)31-32-20)33-21(17)15-5-4-6-16(11-15)24(26,27)28/h4-13H,1-3H3,(H,29,30,35)
InChIKeyNWEPGNKDZZOKJA-UHFFFAOYSA-N
MW516.91 g/mol
LogP6.41
Rot. Bonds4

About tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080645) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080645
Molecular FormulaC24H20ClF3N6O2
Molecular Weight516.91 g/mol
Exact Mass516.13
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C24H20ClF3N6O2/c1-23(2,3)36-22(35)30-19-12-14(9-10-29-19)17-13-34(20-8-7-18(25)31-32-20)33-21(17)15-5-4-6-16(11-15)24(26,27)28/h4-13H,1-3H3,(H,29,30,35)
InChIKeyNWEPGNKDZZOKJA-UHFFFAOYSA-N
XLogP6.41
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate 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 N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080645) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is NWEPGNKDZZOKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c1-23(2,3)36-22(35)30-19-12-14(9-10-29-19)17-13-34(20-8-7-18(25)31-32-20)33-21(17)15-5-4-6-16(11-15)24(26,27)28/h4-13H,1-3H3,(H,29,30,35).
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 516.91 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).