N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

C19H15BrFN5O2 — CID 19347198

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C19H15BrFN5O2/c20-16-12-26(10-13-2-4-14(21)5-3-13)24-18(16)23-19(27)17-7-6-15(28-17)11-25-9-1-8-22-25/h1-9,12H,10-11H2,(H,23,24,27)
InChIKeyZZLIUHAQIAWVFL-UHFFFAOYSA-N
MW444.26 g/mol
LogP3.92
Rot. Bonds6

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (PubChem CID 19347198) has the molecular formula C19H15BrFN5O2 and a molecular weight of 444.26 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
PubChem CID19347198
Molecular FormulaC19H15BrFN5O2
Molecular Weight444.26 g/mol
Exact Mass443.04
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C19H15BrFN5O2/c20-16-12-26(10-13-2-4-14(21)5-3-13)24-18(16)23-19(27)17-7-6-15(28-17)11-25-9-1-8-22-25/h1-9,12H,10-11H2,(H,23,24,27)
InChIKeyZZLIUHAQIAWVFL-UHFFFAOYSA-N
XLogP3.92
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (CID 19347198) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(Cn2cccn2)o1.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The InChIKey is ZZLIUHAQIAWVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5O2/c20-16-12-26(10-13-2-4-14(21)5-3-13)24-18(16)23-19(27)17-7-6-15(28-17)11-25-9-1-8-22-25/h1-9,12H,10-11H2,(H,23,24,27).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide has a molecular weight of 444.26 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 19347198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).