4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide

C22H19BrN4O2 — CID 141456067

IUPAC4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1
InChIInChI=1S/C22H19BrN4O2/c1-24-22(28)21-12-18(9-10-25-21)29-17-7-5-14(6-8-17)19-13-20(27-26-19)15-3-2-4-16(23)11-15/h2-12,20,27H,13H2,1H3,(H,24,28)
InChIKeySVZJDNDOMDBENZ-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.43
Rot. Bonds5

About 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 141456067) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID141456067
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1
InChIInChI=1S/C22H19BrN4O2/c1-24-22(28)21-12-18(9-10-25-21)29-17-7-5-14(6-8-17)19-13-20(27-26-19)15-3-2-4-16(23)11-15/h2-12,20,27H,13H2,1H3,(H,24,28)
InChIKeySVZJDNDOMDBENZ-UHFFFAOYSA-N
XLogP4.43
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide (CID 141456067) is 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1.
What is the InChIKey of 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SVZJDNDOMDBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-24-22(28)21-12-18(9-10-25-21)29-17-7-5-14(6-8-17)19-13-20(27-26-19)15-3-2-4-16(23)11-15/h2-12,20,27H,13H2,1H3,(H,24,28).
What are the key properties of 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 451.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 141456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).