1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide

C23H26F3N7O4 — CID 168945507

IUPAC1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
SMILESCC(C)COc1cc(-c2nn(C(C)(C)C)c(Nc3cnc(C(F)(F)F)cn3)c2C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H26F3N7O4/c1-12(2)11-37-15-8-13(6-7-14(15)33(35)36)19-18(20(27)34)21(32(31-19)22(3,4)5)30-17-10-28-16(9-29-17)23(24,25)26/h6-10,12H,11H2,1-5H3,(H2,27,34)(H,29,30)
InChIKeyTYDKMIDNIRHSEJ-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.90
Rot. Bonds8

About 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide

1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide (PubChem CID 168945507) has the molecular formula C23H26F3N7O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
PubChem CID168945507
Molecular FormulaC23H26F3N7O4
Molecular Weight521.50 g/mol
Exact Mass521.20
IUPAC Name1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
SMILESCC(C)COc1cc(-c2nn(C(C)(C)C)c(Nc3cnc(C(F)(F)F)cn3)c2C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H26F3N7O4/c1-12(2)11-37-15-8-13(6-7-14(15)33(35)36)19-18(20(27)34)21(32(31-19)22(3,4)5)30-17-10-28-16(9-29-17)23(24,25)26/h6-10,12H,11H2,1-5H3,(H2,27,34)(H,29,30)
InChIKeyTYDKMIDNIRHSEJ-UHFFFAOYSA-N
XLogP4.90
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
CID 168945644
5-amino-1-tert-butyl-3-[7-(2-methylpropoxy)quinolin-3-yl]pyrazole-4-carboxamide
CID 86342675
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid
CID 139836138
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
CID 103371013
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
CID 106750124
2-amino-4-[3-bromo-4-(2-methylpropoxy)phenyl]-6-methylpyrimidine-5-carboxamide
CID 54850454

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide (CID 168945507) is 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide is CC(C)COc1cc(-c2nn(C(C)(C)C)c(Nc3cnc(C(F)(F)F)cn3)c2C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
The InChIKey is TYDKMIDNIRHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O4/c1-12(2)11-37-15-8-13(6-7-14(15)33(35)36)19-18(20(27)34)21(32(31-19)22(3,4)5)30-17-10-28-16(9-29-17)23(24,25)26/h6-10,12H,11H2,1-5H3,(H2,27,34)(H,29,30).
What are the key properties of 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide?
1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(2-methylpropoxy)-4-nitrophenyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 168945507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).