4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide

C19H14BrFN4O2 — CID 86967828

IUPAC4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESN#CCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)cc2Br)c1
InChIInChI=1S/C19H14BrFN4O2/c20-17-12-25(15-6-4-14(21)5-7-15)24-18(17)19(26)23-11-13-2-1-3-16(10-13)27-9-8-22/h1-7,10,12H,9,11H2,(H,23,26)
InChIKeyYANQRRDMBMIPSQ-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.61
Rot. Bonds6

About 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide

4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 86967828) has the molecular formula C19H14BrFN4O2 and a molecular weight of 429.25 g/mol. Its IUPAC name is 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID86967828
Molecular FormulaC19H14BrFN4O2
Molecular Weight429.25 g/mol
Exact Mass428.03
IUPAC Name4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESN#CCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)cc2Br)c1
InChIInChI=1S/C19H14BrFN4O2/c20-17-12-25(15-6-4-14(21)5-7-15)24-18(17)19(26)23-11-13-2-1-3-16(10-13)27-9-8-22/h1-7,10,12H,9,11H2,(H,23,26)
InChIKeyYANQRRDMBMIPSQ-UHFFFAOYSA-N
XLogP3.61
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86946548
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]acetamide
CID 86946539
4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 86946585
4-bromo-1-(4-fluorophenyl)-N-[3-(4-hydroxyphenyl)propyl]pyrazole-3-carboxamide
CID 86972854
2-bromo-N-[3-(cyanomethoxy)phenyl]-4-fluorobenzamide
CID 43175442
1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150581
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
2-bromo-5-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]benzamide
CID 99637033
N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119498458
2-(benzimidazol-1-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
CID 86946514
N-[[3-(cyanomethoxy)phenyl]methyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 86946683
1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 51116764

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 86967828) is 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide is N#CCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)cc2Br)c1.
What is the InChIKey of 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is YANQRRDMBMIPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O2/c20-17-12-25(15-6-4-14(21)5-7-15)24-18(17)19(26)23-11-13-2-1-3-16(10-13)27-9-8-22/h1-7,10,12H,9,11H2,(H,23,26).
What are the key properties of 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 429.25 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-(cyanomethoxy)phenyl]methyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86967828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).