N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C23H22FN3O3 — CID 46427982

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22FN3O3/c1-23(2,3)19-13-20(27(26-19)16-10-8-15(24)9-11-16)25-21(28)18-12-14-6-4-5-7-17(14)22(29)30-18/h4-11,13,18H,12H2,1-3H3,(H,25,28)
InChIKeyVPJUGYWKYUBPHB-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.03
Rot. Bonds3

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 46427982) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID46427982
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22FN3O3/c1-23(2,3)19-13-20(27(26-19)16-10-8-15(24)9-11-16)25-21(28)18-12-14-6-4-5-7-17(14)22(29)30-18/h4-11,13,18H,12H2,1-3H3,(H,25,28)
InChIKeyVPJUGYWKYUBPHB-UHFFFAOYSA-N
XLogP4.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]oxolane-3-carboxamide
CID 75921275
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]naphthalene-1-carboxamide
CID 142696740
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-(dimethylamino)piperidine-1-carboxamide
CID 126768402
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 24720270
3-tert-butyl-1-(4-fluorophenyl)-N-methylpyrazol-5-amine
CID 137395749
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40817535
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46427744
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 46427982) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CC(C)(C)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is VPJUGYWKYUBPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-23(2,3)19-13-20(27(26-19)16-10-8-15(24)9-11-16)25-21(28)18-12-14-6-4-5-7-17(14)22(29)30-18/h4-11,13,18H,12H2,1-3H3,(H,25,28).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 46427982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).