4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide

C20H18FN3O — CID 154839781

IUPAC4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
SMILESCN(Cc1ccn(-c2ccccc2)n1)C(=O)C1Cc2ccc(F)cc21
InChIInChI=1S/C20H18FN3O/c1-23(20(25)19-11-14-7-8-15(21)12-18(14)19)13-16-9-10-24(22-16)17-5-3-2-4-6-17/h2-10,12,19H,11,13H2,1H3
InChIKeyAPEVPRWWEUCSCU-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.31
Rot. Bonds4

About 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide

4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide (PubChem CID 154839781) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
PubChem CID154839781
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
SMILESCN(Cc1ccn(-c2ccccc2)n1)C(=O)C1Cc2ccc(F)cc21
InChIInChI=1S/C20H18FN3O/c1-23(20(25)19-11-14-7-8-15(21)12-18(14)19)13-16-9-10-24(22-16)17-5-3-2-4-6-17/h2-10,12,19H,11,13H2,1H3
InChIKeyAPEVPRWWEUCSCU-UHFFFAOYSA-N
XLogP3.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
The IUPAC name of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide (CID 154839781) is 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide is CN(Cc1ccn(-c2ccccc2)n1)C(=O)C1Cc2ccc(F)cc21.
What is the InChIKey of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
The InChIKey is APEVPRWWEUCSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-23(20(25)19-11-14-7-8-15(21)12-18(14)19)13-16-9-10-24(22-16)17-5-3-2-4-6-17/h2-10,12,19H,11,13H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(1-phenylpyrazol-3-yl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide is sourced from PubChem (CID 154839781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).