(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C13H18ClN7O2 — CID 8603378

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C13H18ClN7O2/c1-6(2)4-21-10(14)9(7(3)20-21)11(22)23-5-8-17-12(15)19-13(16)18-8/h6H,4-5H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyQVIDGHZOCBLWPC-UHFFFAOYSA-N
MW339.79 g/mol
LogP1.21
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 8603378) has the molecular formula C13H18ClN7O2 and a molecular weight of 339.79 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID8603378
Molecular FormulaC13H18ClN7O2
Molecular Weight339.79 g/mol
Exact Mass339.12
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C13H18ClN7O2/c1-6(2)4-21-10(14)9(7(3)20-21)11(22)23-5-8-17-12(15)19-13(16)18-8/h6H,4-5H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyQVIDGHZOCBLWPC-UHFFFAOYSA-N
XLogP1.21
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904196
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904530
(2-benzamido-2-oxoethyl) 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904379
[2-(4-acetamidophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904346
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577061
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904455
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904237
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904227
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904528
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904514
propyl 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoate
CID 29211303
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904447

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 8603378) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)OCc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is QVIDGHZOCBLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7O2/c1-6(2)4-21-10(14)9(7(3)20-21)11(22)23-5-8-17-12(15)19-13(16)18-8/h6H,4-5H2,1-3H3,(H4,15,16,17,18,19).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 339.79 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 8603378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).