1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile

C33H28F2N10O5S — CID 164999639

IUPAC1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile
SMILESCn1ncc(COS(C)(=O)=O)c1-c1ccc(F)cc1C=O.Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.N#Cc1cnc[nH]1
InChIInChI=1S/C16H12FN5O.C13H13FN2O4S.C4H3N3/c1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22;1-16-13(10(6-15-16)8-20-21(2,18)19)12-4-3-11(14)5-9(12)7-17;5-1-4-2-6-3-7-4/h2-4,6,8-10H,7H2,1H3;3-7H,8H2,1-2H3;2-3H,(H,6,7)
InChIKeyIBEJLYJCMGRMPZ-UHFFFAOYSA-N
MW714.72 g/mol
LogP3.95
Rot. Bonds9

About 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile

1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile (PubChem CID 164999639) has the molecular formula C33H28F2N10O5S and a molecular weight of 714.72 g/mol. Its IUPAC name is 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile
PubChem CID164999639
Molecular FormulaC33H28F2N10O5S
Molecular Weight714.72 g/mol
Exact Mass714.19
IUPAC Name1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile
SMILESCn1ncc(COS(C)(=O)=O)c1-c1ccc(F)cc1C=O.Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.N#Cc1cnc[nH]1
InChIInChI=1S/C16H12FN5O.C13H13FN2O4S.C4H3N3/c1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22;1-16-13(10(6-15-16)8-20-21(2,18)19)12-4-3-11(14)5-9(12)7-17;5-1-4-2-6-3-7-4/h2-4,6,8-10H,7H2,1H3;3-7H,8H2,1-2H3;2-3H,(H,6,7)
InChIKeyIBEJLYJCMGRMPZ-UHFFFAOYSA-N
XLogP3.95
TPSA207.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

Magnesium;carbanide;1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;bromide
CID 164994047

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile?
The IUPAC name of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile (CID 164999639) is 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile.
What is the SMILES notation for 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile?
The canonical SMILES for 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile is Cn1ncc(COS(C)(=O)=O)c1-c1ccc(F)cc1C=O.Cn1ncc(Cn2cnc(C#N)c2)c1-c1ccc(F)cc1C=O.N#Cc1cnc[nH]1.
What is the InChIKey of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile?
The InChIKey is IBEJLYJCMGRMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O.C13H13FN2O4S.C4H3N3/c1-21-16(15-3-2-13(17)4-11(15)9-23)12(6-20-21)7-22-8-14(5-18)19-10-22;1-16-13(10(6-15-16)8-20-21(2,18)19)12-4-3-11(14)5-9(12)7-17;5-1-4-2-6-3-7-4/h2-4,6,8-10H,7H2,1H3;3-7H,8H2,1-2H3;2-3H,(H,6,7).
What are the key properties of 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile?
1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile has a molecular weight of 714.72 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile;[5-(4-fluoro-2-formylphenyl)-1-methylpyrazol-4-yl]methyl methanesulfonate;1H-imidazole-5-carbonitrile is sourced from PubChem (CID 164999639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).