methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

C17H16ClN5O2 — CID 164627310

IUPACmethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C17H16ClN5O2/c1-23-15(16(24)25-2)11(8-10-6-4-3-5-7-10)14(22-23)12-9-13(18)21-17(19)20-12/h3-7,9H,8H2,1-2H3,(H2,19,20,21)
InChIKeyNALXXNKKJKLKPT-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (PubChem CID 164627310) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
PubChem CID164627310
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Namemethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C17H16ClN5O2/c1-23-15(16(24)25-2)11(8-10-6-4-3-5-7-10)14(22-23)12-9-13(18)21-17(19)20-12/h3-7,9H,8H2,1-2H3,(H2,19,20,21)
InChIKeyNALXXNKKJKLKPT-UHFFFAOYSA-N
XLogP2.49
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (CID 164627310) is methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is COC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C.
What is the InChIKey of methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The InChIKey is NALXXNKKJKLKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-23-15(16(24)25-2)11(8-10-6-4-3-5-7-10)14(22-23)12-9-13(18)21-17(19)20-12/h3-7,9H,8H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 164627310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).