4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile

C28H24F2N6O4 — CID 159844720

IUPAC4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile
SMILESCc1c(C(C)(C)C)cnn1-c1ccc(C#N)cc1F.Cc1ccnn1-c1ccc(C#N)cc1F.O=C=O.O=C=O
InChIInChI=1S/C15H16FN3.C11H8FN3.2CO2/c1-10-12(15(2,3)4)9-18-19(10)14-6-5-11(8-17)7-13(14)16;1-8-4-5-14-15(8)11-3-2-9(7-13)6-10(11)12;2*2-1-3/h5-7,9H,1-4H3;2-6H,1H3;;
InChIKeyNPDNAGHAPHHOOS-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.51
Rot. Bonds2

About 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile

4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile (PubChem CID 159844720) has the molecular formula C28H24F2N6O4 and a molecular weight of 546.53 g/mol. Its IUPAC name is 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile
PubChem CID159844720
Molecular FormulaC28H24F2N6O4
Molecular Weight546.53 g/mol
Exact Mass546.18
IUPAC Name4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile
SMILESCc1c(C(C)(C)C)cnn1-c1ccc(C#N)cc1F.Cc1ccnn1-c1ccc(C#N)cc1F.O=C=O.O=C=O
InChIInChI=1S/C15H16FN3.C11H8FN3.2CO2/c1-10-12(15(2,3)4)9-18-19(10)14-6-5-11(8-17)7-13(14)16;1-8-4-5-14-15(8)11-3-2-9(7-13)6-10(11)12;2*2-1-3/h5-7,9H,1-4H3;2-6H,1H3;;
InChIKeyNPDNAGHAPHHOOS-UHFFFAOYSA-N
XLogP4.51
TPSA151.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 130229511
N-(4-cyano-2-fluorophenyl)-2-methylpyrazole-3-sulfonamide
CID 115744817
4-cyano-2-fluoro-N-[5-(1-methylimidazol-2-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 75441801
4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
CID 43657383
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
CID 64782907
3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile
CID 155095902
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104709881
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 51106961
N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 63359705

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile (CID 159844720) is 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile is Cc1c(C(C)(C)C)cnn1-c1ccc(C#N)cc1F.Cc1ccnn1-c1ccc(C#N)cc1F.O=C=O.O=C=O.
What is the InChIKey of 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile?
The InChIKey is NPDNAGHAPHHOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3.C11H8FN3.2CO2/c1-10-12(15(2,3)4)9-18-19(10)14-6-5-11(8-17)7-13(14)16;1-8-4-5-14-15(8)11-3-2-9(7-13)6-10(11)12;2*2-1-3/h5-7,9H,1-4H3;2-6H,1H3;;.
What are the key properties of 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile?
4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile has a molecular weight of 546.53 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-5-methylpyrazol-1-yl)-3-fluorobenzonitrile;bis(carbon dioxide);3-fluoro-4-(5-methylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 159844720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).