[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone

C14H13BrN4O2 — CID 903610

IUPAC[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1Br
InChIInChI=1S/C14H13BrN4O2/c1-9-13(15)10(2)19(17-9)8-11-4-5-12(21-11)14(20)18-7-3-6-16-18/h3-7H,8H2,1-2H3
InChIKeyPYDFQFDLHDAVEE-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.79
Rot. Bonds3

About [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone

[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone (PubChem CID 903610) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
PubChem CID903610
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1Br
InChIInChI=1S/C14H13BrN4O2/c1-9-13(15)10(2)19(17-9)8-11-4-5-12(21-11)14(20)18-7-3-6-16-18/h3-7H,8H2,1-2H3
InChIKeyPYDFQFDLHDAVEE-UHFFFAOYSA-N
XLogP2.79
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carbohydrazide
CID 914321
5-(1H-pyrazol-1-ylmethyl)-2-furohydrazide
CID 3259634
5-bromo-N'-[(E)-(1,5-dimethyl-1H-pyrazol-4-yl)methylidene]furan-2-carbohydrazide
CID 6880083
N-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-2-furancarboxamide
CID 25162249
4-bromo-1-{[5-(1H-pyrazol-1-ylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 892503
N-(2-furylmethyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2-furamide
CID 1091759
5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tert-butyl)-2-furamide
CID 3239894
1-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}-4-(2-furoyl)piperazine
CID 3243739
1-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4104826
5-[(4-bromo-1H-pyrazol-1-yl)methyl]-N'-[4-(dimethylamino)benzylidene]-2-furohydrazide
CID 6874059
N-[3-(N-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}ethanehydrazonoyl)phenyl]-2-methylpropanamide
CID 9617645
5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furohydrazide
CID 840891

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone (CID 903610) is [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone is Cc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1Br.
What is the InChIKey of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
The InChIKey is PYDFQFDLHDAVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-9-13(15)10(2)19(17-9)8-11-4-5-12(21-11)14(20)18-7-3-6-16-18/h3-7H,8H2,1-2H3.
What are the key properties of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone?
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone has a molecular weight of 349.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 903610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).