(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate

C16H13BrN2O3 — CID 86876046

IUPAC(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C16H13BrN2O3/c1-11-2-4-13(5-3-11)22-16(20)15-7-6-14(21-15)10-19-9-12(17)8-18-19/h2-9H,10H2,1H3
InChIKeyKSAJMASCTWCMFO-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.81
Rot. Bonds4

About (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate

(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 86876046) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID86876046
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C16H13BrN2O3/c1-11-2-4-13(5-3-11)22-16(20)15-7-6-14(21-15)10-19-9-12(17)8-18-19/h2-9H,10H2,1H3
InChIKeyKSAJMASCTWCMFO-UHFFFAOYSA-N
XLogP3.81
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
(4-methoxyphenyl)methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 86876049
5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 3574616
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433
5-[(4-bromopyrazol-1-yl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)furan-2-carboxamide
CID 35334176
(4-methylphenyl) 5-(methoxymethyl)furan-2-carboxylate
CID 78824404
(2-oxo-1H-quinolin-3-yl)methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 86947563
(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
5-[(4-bromopyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 35334164
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 35334159
tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate
CID 86953647
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate (CID 86876046) is (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate is Cc1ccc(OC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1.
What is the InChIKey of (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is KSAJMASCTWCMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-11-2-4-13(5-3-11)22-16(20)15-7-6-14(21-15)10-19-9-12(17)8-18-19/h2-9H,10H2,1H3.
What are the key properties of (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate?
(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 361.20 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 86876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).