2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite

C14H14FN3O2 — CID 154681865

IUPAC2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite
SMILESCOF.O=Cc1cc2nn(Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C13H11N3O.CH3FO/c17-9-11-6-12-13(14-11)8-16(15-12)7-10-4-2-1-3-5-10;1-3-2/h1-6,8-9,14H,7H2;1H3
InChIKeyJCQFFWGVBLVAKZ-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.74
Rot. Bonds3

About 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite

2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite (PubChem CID 154681865) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite.

Molecular Properties

Compound Name2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite
PubChem CID154681865
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite
SMILESCOF.O=Cc1cc2nn(Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C13H11N3O.CH3FO/c17-9-11-6-12-13(14-11)8-16(15-12)7-10-4-2-1-3-5-10;1-3-2/h1-6,8-9,14H,7H2;1H3
InChIKeyJCQFFWGVBLVAKZ-UHFFFAOYSA-N
XLogP2.74
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzylpyrazole-4-carbaldehyde
CID 139675019
1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
CID 139675183
1-benzyl-3-chloro-5-methoxypyridazin-4-one
CID 86686560
2-benzylindazole
CID 5045916
methyl 2-benzylindazole-4-carboxylate
CID 90133630
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798133
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
2-benzyl-5-fluoroindazole-6-carboxylic acid
CID 169188080
2-benzylindazol-5-ol
CID 118954464
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706
2-[(4-fluorophenyl)methyl]indazole
CID 66772041
3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 23024793

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite?
The IUPAC name of 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite (CID 154681865) is 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite.
What is the SMILES notation for 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite?
The canonical SMILES for 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite is COF.O=Cc1cc2nn(Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite?
The InChIKey is JCQFFWGVBLVAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O.CH3FO/c17-9-11-6-12-13(14-11)8-16(15-12)7-10-4-2-1-3-5-10;1-3-2/h1-6,8-9,14H,7H2;1H3.
What are the key properties of 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite?
2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite has a molecular weight of 275.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4H-pyrrolo[3,2-c]pyrazole-5-carbaldehyde;methyl hypofluorite is sourced from PubChem (CID 154681865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).