tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate

C21H22F3N7O4 — CID 71538932

IUPACtert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C21H22F3N7O4/c1-11-6-7-13(31(33)34)9-15(11)26-18-25-10-14(21(22,23)24)17(28-18)27-16-8-12(2)30(29-16)19(32)35-20(3,4)5/h6-10H,1-5H3,(H2,25,26,27,28,29)
InChIKeyBXWIRSYNIXCRCU-UHFFFAOYSA-N
MW493.45 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate

tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate (PubChem CID 71538932) has the molecular formula C21H22F3N7O4 and a molecular weight of 493.45 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
PubChem CID71538932
Molecular FormulaC21H22F3N7O4
Molecular Weight493.45 g/mol
Exact Mass493.17
IUPAC Nametert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C21H22F3N7O4/c1-11-6-7-13(31(33)34)9-15(11)26-18-25-10-14(21(22,23)24)17(28-18)27-16-8-12(2)30(29-16)19(32)35-20(3,4)5/h6-10H,1-5H3,(H2,25,26,27,28,29)
InChIKeyBXWIRSYNIXCRCU-UHFFFAOYSA-N
XLogP5.49
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate (CID 71538932) is tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate is Cc1ccc([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
The InChIKey is BXWIRSYNIXCRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4/c1-11-6-7-13(31(33)34)9-15(11)26-18-25-10-14(21(22,23)24)17(28-18)27-16-8-12(2)30(29-16)19(32)35-20(3,4)5/h6-10H,1-5H3,(H2,25,26,27,28,29).
What are the key properties of tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate?
tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate has a molecular weight of 493.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-[[2-(2-methyl-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 71538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).