tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate

C30H27F3N4O3 — CID 59726468

IUPACtert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(C(=O)OC(C)(C)C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C30H27F3N4O3/c1-18-9-10-22(19(2)11-18)16-36-26(13-25(30(31,32)33)24(14-34)27(36)38)21-8-6-7-20(12-21)23-15-35-37(17-23)28(39)40-29(3,4)5/h6-13,15,17H,16H2,1-5H3
InChIKeyCIBPTFKMWZLPIS-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.72
Rot. Bonds4

About tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate (PubChem CID 59726468) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate
PubChem CID59726468
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Nametert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(C(=O)OC(C)(C)C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C30H27F3N4O3/c1-18-9-10-22(19(2)11-18)16-36-26(13-25(30(31,32)33)24(14-34)27(36)38)21-8-6-7-20(12-21)23-15-35-37(17-23)28(39)40-29(3,4)5/h6-13,15,17H,16H2,1-5H3
InChIKeyCIBPTFKMWZLPIS-UHFFFAOYSA-N
XLogP6.72
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate (CID 59726468) is tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate is Cc1ccc(Cn2c(-c3cccc(-c4cnn(C(=O)OC(C)(C)C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate?
The InChIKey is CIBPTFKMWZLPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-18-9-10-22(19(2)11-18)16-36-26(13-25(30(31,32)33)24(14-34)27(36)38)21-8-6-7-20(12-21)23-15-35-37(17-23)28(39)40-29(3,4)5/h6-13,15,17H,16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 59726468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).