tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate

C21H18FIN4O2 — CID 176613858

IUPACtert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2cccc(I)c2)cc1F
InChIInChI=1S/C21H18FIN4O2/c1-21(2,3)29-20(28)25-19-12-18(13-8-9-17(24-4)16(22)10-13)27(26-19)15-7-5-6-14(23)11-15/h5-12H,1-3H3,(H,25,26,28)
InChIKeyOUAUGPNLZYFIQW-UHFFFAOYSA-N
MW504.30 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate

tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate (PubChem CID 176613858) has the molecular formula C21H18FIN4O2 and a molecular weight of 504.30 g/mol. Its IUPAC name is tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate
PubChem CID176613858
Molecular FormulaC21H18FIN4O2
Molecular Weight504.30 g/mol
Exact Mass504.05
IUPAC Nametert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate
SMILES[C-]#[N+]c1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2cccc(I)c2)cc1F
InChIInChI=1S/C21H18FIN4O2/c1-21(2,3)29-20(28)25-19-12-18(13-8-9-17(24-4)16(22)10-13)27(26-19)15-7-5-6-14(23)11-15/h5-12H,1-3H3,(H,25,26,28)
InChIKeyOUAUGPNLZYFIQW-UHFFFAOYSA-N
XLogP6.18
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
CID 58833200
tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate
CID 71287849
5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine
CID 176613772
O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
CID 161483282
tert-butyl N-[5-(3-acetylpyrazolo[1,5-a]pyridin-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]carbamate
CID 170239168
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[1-[4-cyano-6-(3-fluoro-4-isocyanophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 171743594
tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate
CID 176600748
tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate
CID 59526343
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
tert-butyl N-[5-(2,5-dimethylpyrazol-3-yl)-2-pyridinyl]carbamate
CID 171682426
tert-butyl N-(6-fluoro-5-iodo-2-pyridinyl)carbamate
CID 140956975

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate (CID 176613858) is tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate is [C-]#[N+]c1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2cccc(I)c2)cc1F.
What is the InChIKey of tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate?
The InChIKey is OUAUGPNLZYFIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FIN4O2/c1-21(2,3)29-20(28)25-19-12-18(13-8-9-17(24-4)16(22)10-13)27(26-19)15-7-5-6-14(23)11-15/h5-12H,1-3H3,(H,25,26,28).
What are the key properties of tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate?
tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate has a molecular weight of 504.30 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 176613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).