4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C24H23N7O — CID 159514780

IUPAC4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCC(=O)c1c(C)nn(-c2cc(Cc3c(C)nn(-c4ccc(C#N)cc4)c3C)ncn2)c1C
InChIInChI=1S/C24H23N7O/c1-14-22(16(3)30(28-14)21-8-6-19(12-25)7-9-21)10-20-11-23(27-13-26-20)31-17(4)24(18(5)32)15(2)29-31/h6-9,11,13H,10H2,1-5H3
InChIKeyMBAWPJWENRIFLF-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.75
Rot. Bonds5

About 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 159514780) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID159514780
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCC(=O)c1c(C)nn(-c2cc(Cc3c(C)nn(-c4ccc(C#N)cc4)c3C)ncn2)c1C
InChIInChI=1S/C24H23N7O/c1-14-22(16(3)30(28-14)21-8-6-19(12-25)7-9-21)10-20-11-23(27-13-26-20)31-17(4)24(18(5)32)15(2)29-31/h6-9,11,13H,10H2,1-5H3
InChIKeyMBAWPJWENRIFLF-UHFFFAOYSA-N
XLogP3.75
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile with MolForge

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Related Compounds

4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine
CID 157348418
4-[4-methoxy-5-[[6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 148787519
4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 26370104
4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
CID 161351126
4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
CID 160815385
ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 158985140
N-[(4-cyanophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106481
cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27540953
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 9118596
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 159514780) is 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is CC(=O)c1c(C)nn(-c2cc(Cc3c(C)nn(-c4ccc(C#N)cc4)c3C)ncn2)c1C.
What is the InChIKey of 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is MBAWPJWENRIFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-14-22(16(3)30(28-14)21-8-6-19(12-25)7-9-21)10-20-11-23(27-13-26-20)31-17(4)24(18(5)32)15(2)29-31/h6-9,11,13H,10H2,1-5H3.
What are the key properties of 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 425.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 159514780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).