[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C23H20F3N5O2 — CID 55509358

IUPAC[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1cc(C)n(-c2ccc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)cc2)n1
InChIInChI=1S/C23H20F3N5O2/c1-14-10-15(2)30(29-14)19-7-4-17(5-8-19)13-33-22(32)20-12-28-31(16(20)3)21-9-6-18(11-27-21)23(24,25)26/h4-12H,13H2,1-3H3
InChIKeyNSZKSKKXVZSLLD-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.75
Rot. Bonds5

About [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 55509358) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID55509358
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1cc(C)n(-c2ccc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)cc2)n1
InChIInChI=1S/C23H20F3N5O2/c1-14-10-15(2)30(29-14)19-7-4-17(5-8-19)13-33-22(32)20-12-28-31(16(20)3)21-9-6-18(11-27-21)23(24,25)26/h4-12H,13H2,1-3H3
InChIKeyNSZKSKKXVZSLLD-UHFFFAOYSA-N
XLogP4.75
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 55509358) is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is Cc1cc(C)n(-c2ccc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)cc2)n1.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is NSZKSKKXVZSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-14-10-15(2)30(29-14)19-7-4-17(5-8-19)13-33-22(32)20-12-28-31(16(20)3)21-9-6-18(11-27-21)23(24,25)26/h4-12H,13H2,1-3H3.
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 455.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55509358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).