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

C23H20ClFN6O2 — CID 23080626

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H20ClFN6O2/c1-23(2,3)33-22(32)27-19-12-15(10-11-26-19)17-13-31(20-9-8-18(24)28-29-20)30-21(17)14-4-6-16(25)7-5-14/h4-13H,1-3H3,(H,26,27,32)
InChIKeyNCYFFNPNWXXXJW-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.53
Rot. Bonds4

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

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080626) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080626
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H20ClFN6O2/c1-23(2,3)33-22(32)27-19-12-15(10-11-26-19)17-13-31(20-9-8-18(24)28-29-20)30-21(17)14-4-6-16(25)7-5-14/h4-13H,1-3H3,(H,26,27,32)
InChIKeyNCYFFNPNWXXXJW-UHFFFAOYSA-N
XLogP5.53
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Arylpyrazole, 31
CID 44143431
Arylpyrazole, 30
CID 44143430
1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
Tert-butyl 6-(2-chloroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291366
Tert-butyl 6-(2-chloro-4-pyrimidin-5-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335738
tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555766
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536040
trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344459
trans-(1S,2S)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344832
US20240018122, Example 150
CID 168072399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080626) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is NCYFFNPNWXXXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-23(2,3)33-22(32)27-19-12-15(10-11-26-19)17-13-31(20-9-8-18(24)28-29-20)30-21(17)14-4-6-16(25)7-5-14/h4-13H,1-3H3,(H,26,27,32).
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 466.90 g/mol, XLogP of 5.53, 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-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).