tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate

C23H25FN4O2 — CID 154713308

IUPACtert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
SMILESCn1cc(-c2ccnc(C3CN(C(=O)OC(C)(C)C)C3)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN4O2/c1-23(2,3)30-22(29)28-12-17(13-28)20-11-16(9-10-25-20)19-14-27(4)26-21(19)15-5-7-18(24)8-6-15/h5-11,14,17H,12-13H2,1-4H3
InChIKeyKPHCYAOXLQNCAE-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate (PubChem CID 154713308) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
PubChem CID154713308
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
SMILESCn1cc(-c2ccnc(C3CN(C(=O)OC(C)(C)C)C3)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN4O2/c1-23(2,3)30-22(29)28-12-17(13-28)20-11-16(9-10-25-20)19-14-27(4)26-21(19)15-5-7-18(24)8-6-15/h5-11,14,17H,12-13H2,1-4H3
InChIKeyKPHCYAOXLQNCAE-UHFFFAOYSA-N
XLogP4.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1-benzylpyrazol-3-yl)azetidine-1-carboxylate
CID 137650060
4-[3-(4-Fluorophenyl)-1-methyl-1h-pyrazol-4-yl]pyridine
CID 22037373
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533189
US10617680, Example 375
CID 135355322
tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate
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Ethyl 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-2-carboxylate
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Tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
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N-(2-fluorophenyl)-N-[1-(2-pyrazol-1-ylethyl)-4-pyridin-2-ylpiperidin-4-yl]propanamide
CID 14330517
N,N-dimethyl{2-[4-(p-fluorophenyl)-5-(4-pyridyl)-1-pyrazolyl]ethyl}amine
CID 15888328
3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-azetidinyl}pyridine
CID 70763159
US10030012, Example 61
CID 78318252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate (CID 154713308) is tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate is Cn1cc(-c2ccnc(C3CN(C(=O)OC(C)(C)C)C3)c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?
The InChIKey is KPHCYAOXLQNCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-23(2,3)30-22(29)28-12-17(13-28)20-11-16(9-10-25-20)19-14-27(4)26-21(19)15-5-7-18(24)8-6-15/h5-11,14,17H,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 154713308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).