ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H23ClN4O4 — CID 162374914

IUPACethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)c(-c3ccccc3)c(Cl)nc12
InChIInChI=1S/C21H23ClN4O4/c1-6-29-19(27)14-12-23-26-17(14)24-16(22)15(13-10-8-7-9-11-13)18(26)25(5)20(28)30-21(2,3)4/h7-12H,6H2,1-5H3
InChIKeyGJNCFQZDDUJWGH-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.60
Rot. Bonds4

About ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 162374914) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID162374914
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Nameethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)c(-c3ccccc3)c(Cl)nc12
InChIInChI=1S/C21H23ClN4O4/c1-6-29-19(27)14-12-23-26-17(14)24-16(22)15(13-10-8-7-9-11-13)18(26)25(5)20(28)30-21(2,3)4/h7-12H,6H2,1-5H3
InChIKeyGJNCFQZDDUJWGH-UHFFFAOYSA-N
XLogP4.60
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155114570
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 170313999
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945
ethyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(5-methyl-1-benzothiophen-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 170314010
ethyl 5,7-dimethyl-6-(3-phenylprop-2-enyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1480603
ethyl 7-[(E)-2-(dimethylamino)ethenyl]-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10449670
ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 68827831
ethyl 5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 139373621
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 162374914) is ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)c(-c3ccccc3)c(Cl)nc12.
What is the InChIKey of ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GJNCFQZDDUJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-6-29-19(27)14-12-23-26-17(14)24-16(22)15(13-10-8-7-9-11-13)18(26)25(5)20(28)30-21(2,3)4/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 162374914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).