dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

C23H22N6O5 — CID 19468661

IUPACdimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1ncc(-c2ccnc3cc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)nn23)c1C
InChIInChI=1S/C23H22N6O5/c1-5-28-13(2)17(12-25-28)19-6-7-24-20-11-18(27-29(19)20)21(30)26-16-9-14(22(31)33-3)8-15(10-16)23(32)34-4/h6-12H,5H2,1-4H3,(H,26,30)
InChIKeyXPEDZAAFEJDUMG-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.75
Rot. Bonds6

About dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19468661) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID19468661
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Namedimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1ncc(-c2ccnc3cc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)nn23)c1C
InChIInChI=1S/C23H22N6O5/c1-5-28-13(2)17(12-25-28)19-6-7-24-20-11-18(27-29(19)20)21(30)26-16-9-14(22(31)33-3)8-15(10-16)23(32)34-4/h6-12H,5H2,1-4H3,(H,26,30)
InChIKeyXPEDZAAFEJDUMG-UHFFFAOYSA-N
XLogP2.75
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]acetate
CID 19414314
7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4776201
ethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19414384
7-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468781
N-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19414430
7-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468755
dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19468354
2-O-methyl 4-O-propyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19468716
N-[3-(dimethylamino)propyl]-7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468764
N-cyclohexyl-7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468763
N-(2-chloro-5-nitrophenyl)-7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19581512
propan-2-yl 2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19468699

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 19468661) is dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is CCn1ncc(-c2ccnc3cc(C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)nn23)c1C.
What is the InChIKey of dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XPEDZAAFEJDUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-5-28-13(2)17(12-25-28)19-6-7-24-20-11-18(27-29(19)20)21(30)26-16-9-14(22(31)33-3)8-15(10-16)23(32)34-4/h6-12H,5H2,1-4H3,(H,26,30).
What are the key properties of dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 462.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19468661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).