1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H17F3N4O4 — CID 146285567

IUPAC1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cnc(NC(=O)OC(C)(C)C)cc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H17F3N4O4/c1-8-6-20-11(22-14(26)27-15(2,3)4)5-10(8)23-12(16(17,18)19)9(7-21-23)13(24)25/h5-7H,1-4H3,(H,24,25)(H,20,22,26)
InChIKeyOPRCYGSLVMOGMH-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.64
Rot. Bonds3

About 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 146285567) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID146285567
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cnc(NC(=O)OC(C)(C)C)cc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H17F3N4O4/c1-8-6-20-11(22-14(26)27-15(2,3)4)5-10(8)23-12(16(17,18)19)9(7-21-23)13(24)25/h5-7H,1-4H3,(H,24,25)(H,20,22,26)
InChIKeyOPRCYGSLVMOGMH-UHFFFAOYSA-N
XLogP3.64
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285572
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285510
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-(1-acetylpyrazolo[3,4-c]pyridin-5-yl)carbamate
CID 76764456
tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate
CID 162753187
tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
CID 113036118
tert-butyl N-[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
CID 135132401
tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
CID 135137181

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 146285567) is 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cnc(NC(=O)OC(C)(C)C)cc1-n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OPRCYGSLVMOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-8-6-20-11(22-14(26)27-15(2,3)4)5-10(8)23-12(16(17,18)19)9(7-21-23)13(24)25/h5-7H,1-4H3,(H,24,25)(H,20,22,26).
What are the key properties of 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 386.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 146285567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).