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

C23H21ClN6O2 — CID 23080653

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2)ccn1
InChIInChI=1S/C23H21ClN6O2/c1-23(2,3)32-22(31)26-19-13-16(11-12-25-19)17-14-30(20-10-9-18(24)27-28-20)29-21(17)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,25,26,31)
InChIKeyBDXVAGQASJWYIW-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.39
Rot. Bonds4

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

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080653) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080653
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2)ccn1
InChIInChI=1S/C23H21ClN6O2/c1-23(2,3)32-22(31)26-19-13-16(11-12-25-19)17-14-30(20-10-9-18(24)27-28-20)29-21(17)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,25,26,31)
InChIKeyBDXVAGQASJWYIW-UHFFFAOYSA-N
XLogP5.39
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080653) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is BDXVAGQASJWYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-23(2,3)32-22(31)26-19-13-16(11-12-25-19)17-14-30(20-10-9-18(24)27-28-20)29-21(17)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,25,26,31).
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-phenylpyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 448.91 g/mol, XLogP of 5.39, 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-phenylpyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).