tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate

C25H25FN6O3 — CID 58072211

IUPACtert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate
SMILESCc1cn(-c2ccc(N(N)C(=O)OC(C)(C)C)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C25H25FN6O3/c1-16-15-30(20-11-10-18(14-19(20)26)31(27)24(34)35-25(2,3)4)29-22(23(16)33)21-12-13-28-32(21)17-8-6-5-7-9-17/h5-15H,27H2,1-4H3
InChIKeyKZFCFTQNOHENGA-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate

tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate (PubChem CID 58072211) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate
PubChem CID58072211
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Nametert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate
SMILESCc1cn(-c2ccc(N(N)C(=O)OC(C)(C)C)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C25H25FN6O3/c1-16-15-30(20-11-10-18(14-19(20)26)31(27)24(34)35-25(2,3)4)29-22(23(16)33)21-12-13-28-32(21)17-8-6-5-7-9-17/h5-15H,27H2,1-4H3
InChIKeyKZFCFTQNOHENGA-UHFFFAOYSA-N
XLogP4.15
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate (CID 58072211) is tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate is Cc1cn(-c2ccc(N(N)C(=O)OC(C)(C)C)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate?
The InChIKey is KZFCFTQNOHENGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-16-15-30(20-11-10-18(14-19(20)26)31(27)24(34)35-25(2,3)4)29-22(23(16)33)21-12-13-28-32(21)17-8-6-5-7-9-17/h5-15H,27H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate?
tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate has a molecular weight of 476.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[3-fluoro-4-[5-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 58072211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).