ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate

C18H18N4O3 — CID 70030924

IUPACethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nccc(OCc3ccccc3)n2)c1C
InChIInChI=1S/C18H18N4O3/c1-3-24-17(23)15-11-20-22(13(15)2)18-19-10-9-16(21-18)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyJNCVSCNGGNXMFI-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.73
Rot. Bonds6

About ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate

ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate (PubChem CID 70030924) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate
PubChem CID70030924
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nameethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nccc(OCc3ccccc3)n2)c1C
InChIInChI=1S/C18H18N4O3/c1-3-24-17(23)15-11-20-22(13(15)2)18-19-10-9-16(21-18)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyJNCVSCNGGNXMFI-UHFFFAOYSA-N
XLogP2.73
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(4-acetyl-5-methylpyrazol-1-yl)-4-methylpyrimidine-5-carboxylate
CID 39355013
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
5-(4-phenylmethoxypyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 167985550
ethyl 1-[5-(hydroxymethyl)-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 86692597
ethyl 5-chloro-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 19839439
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
CID 71567764
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71567630
ethyl 4-oxo-6-phenylmethoxy-1H-1,5-naphthyridine-3-carboxylate
CID 561266
1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 26320964
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate (CID 70030924) is ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nccc(OCc3ccccc3)n2)c1C.
What is the InChIKey of ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate?
The InChIKey is JNCVSCNGGNXMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-24-17(23)15-11-20-22(13(15)2)18-19-10-9-16(21-18)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate?
ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 70030924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).