N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide

C18H13BrN4O2 — CID 167930303

IUPACN-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1noc2ccccc12)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H13BrN4O2/c19-12-7-5-11(6-8-12)14-9-15(22-21-14)18(24)20-10-16-13-3-1-2-4-17(13)25-23-16/h1-9H,10H2,(H,20,24)(H,21,22)
InChIKeyMNKOOYFGLFPKOS-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.91
Rot. Bonds4

About N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide

N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 167930303) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
PubChem CID167930303
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC NameN-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1noc2ccccc12)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H13BrN4O2/c19-12-7-5-11(6-8-12)14-9-15(22-21-14)18(24)20-10-16-13-3-1-2-4-17(13)25-23-16/h1-9H,10H2,(H,20,24)(H,21,22)
InChIKeyMNKOOYFGLFPKOS-UHFFFAOYSA-N
XLogP3.91
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 9247862
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980
N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 139011927
3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 20918075
N-benzyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087401
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 47916064
N-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46857012
3-(3-methoxyphenyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 70760747
3-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 51046542
3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19514521
N-[(3,4-dichlorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 118716752
N-[(3-fluoro-2-pyridinyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 166179922

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide (CID 167930303) is N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide is O=C(NCc1noc2ccccc12)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MNKOOYFGLFPKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c19-12-7-5-11(6-8-12)14-9-15(22-21-14)18(24)20-10-16-13-3-1-2-4-17(13)25-23-16/h1-9H,10H2,(H,20,24)(H,21,22).
What are the key properties of N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 397.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 167930303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).