N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C23H22FN3O3 — CID 55593301

IUPACN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1c(C(C)NC(=O)C2(C)Cc3ccccc3C(=O)O2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3/c1-14(20-13-25-27(15(20)2)18-10-8-17(24)9-11-18)26-22(29)23(3)12-16-6-4-5-7-19(16)21(28)30-23/h4-11,13-14H,12H2,1-3H3,(H,26,29)
InChIKeyOIDRXPCUCXEXLF-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.67
Rot. Bonds4

About N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55593301) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55593301
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1c(C(C)NC(=O)C2(C)Cc3ccccc3C(=O)O2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3/c1-14(20-13-25-27(15(20)2)18-10-8-17(24)9-11-18)26-22(29)23(3)12-16-6-4-5-7-19(16)21(28)30-23/h4-11,13-14H,12H2,1-3H3,(H,26,29)
InChIKeyOIDRXPCUCXEXLF-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55593301) is N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1c(C(C)NC(=O)C2(C)Cc3ccccc3C(=O)O2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is OIDRXPCUCXEXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14(20-13-25-27(15(20)2)18-10-8-17(24)9-11-18)26-22(29)23(3)12-16-6-4-5-7-19(16)21(28)30-23/h4-11,13-14H,12H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55593301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).