ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H25ClN4O6 — CID 118077515

IUPACethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2ccc(Cl)nc12
InChIInChI=1S/C19H25ClN4O6/c1-8-28-15(25)12-13-21-11(20)9-10-23(13)22-14(12)24(16(26)29-18(2,3)4)17(27)30-19(5,6)7/h9-10H,8H2,1-7H3
InChIKeyDYMJNZVXUUQZHF-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.24
Rot. Bonds3

About ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 118077515) has the molecular formula C19H25ClN4O6 and a molecular weight of 440.88 g/mol. Its IUPAC name is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID118077515
Molecular FormulaC19H25ClN4O6
Molecular Weight440.88 g/mol
Exact Mass440.15
IUPAC Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2ccc(Cl)nc12
InChIInChI=1S/C19H25ClN4O6/c1-8-28-15(25)12-13-21-11(20)9-10-23(13)22-14(12)24(16(26)29-18(2,3)4)17(27)30-19(5,6)7/h9-10H,8H2,1-7H3
InChIKeyDYMJNZVXUUQZHF-UHFFFAOYSA-N
XLogP4.24
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 118077515) is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2ccc(Cl)nc12.
What is the InChIKey of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DYMJNZVXUUQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O6/c1-8-28-15(25)12-13-21-11(20)9-10-23(13)22-14(12)24(16(26)29-18(2,3)4)17(27)30-19(5,6)7/h9-10H,8H2,1-7H3.
What are the key properties of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 440.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 118077515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).