1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile

C34H30F2N10O2 — CID 165017109

IUPAC1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.Cc1cc(Cn2cnc(C#N)c2)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C17H16FN5O.C17H14FN5O/c2*1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24/h3-6,8,10,12,24H,9H2,1-2H3;3-6,8,10H,9H2,1-2H3
InChIKeyKPDKQQUXXSQDSN-UHFFFAOYSA-N
MW648.68 g/mol
LogP5.13
Rot. Bonds8

About 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile

1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile (PubChem CID 165017109) has the molecular formula C34H30F2N10O2 and a molecular weight of 648.68 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
PubChem CID165017109
Molecular FormulaC34H30F2N10O2
Molecular Weight648.68 g/mol
Exact Mass648.25
IUPAC Name1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.Cc1cc(Cn2cnc(C#N)c2)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C17H16FN5O.C17H14FN5O/c2*1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24/h3-6,8,10,12,24H,9H2,1-2H3;3-6,8,10H,9H2,1-2H3
InChIKeyKPDKQQUXXSQDSN-UHFFFAOYSA-N
XLogP5.13
TPSA156.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[[2-[4-Fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 164719486
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 164971474
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
1-[2-[1-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanol;1-[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanone
CID 165001602
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
CID 165020930
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 165056383
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
CID 165058896
1-[[2-(2-Acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
CID 165084311

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile (CID 165017109) is 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile is CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.Cc1cc(Cn2cnc(C#N)c2)n(-c2ccc(F)cc2C(C)O)n1.
What is the InChIKey of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is KPDKQQUXXSQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O.C17H14FN5O/c2*1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24/h3-6,8,10,12,24H,9H2,1-2H3;3-6,8,10H,9H2,1-2H3.
What are the key properties of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 648.68 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 165017109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).