ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate

C19H19ClN4O4 — CID 70832774

IUPACethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate
SMILESCCOC(=O)C(c1cc(Nc2cccc(Cl)c2)nc2ccnn12)C1OC(C)O1
InChIInChI=1S/C19H19ClN4O4/c1-3-26-18(25)17(19-27-11(2)28-19)14-10-15(23-16-7-8-21-24(14)16)22-13-6-4-5-12(20)9-13/h4-11,17,19H,3H2,1-2H3,(H,22,23)
InChIKeyTVDNUDITPQUPMV-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate

ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate (PubChem CID 70832774) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate
PubChem CID70832774
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Nameethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate
SMILESCCOC(=O)C(c1cc(Nc2cccc(Cl)c2)nc2ccnn12)C1OC(C)O1
InChIInChI=1S/C19H19ClN4O4/c1-3-26-18(25)17(19-27-11(2)28-19)14-10-15(23-16-7-8-21-24(14)16)22-13-6-4-5-12(20)9-13/h4-11,17,19H,3H2,1-2H3,(H,22,23)
InChIKeyTVDNUDITPQUPMV-UHFFFAOYSA-N
XLogP3.49
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate with MolForge

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Related Compounds

3-chloroaniline;diethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]propanedioate;diethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanedioate
CID 159731415
tert-butyl 3-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 58314302
5-chloro-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11460143
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
ethyl 3-(3-chloroanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50764977
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 58357449
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188
7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;7-benzylsulfanyl-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 158375800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
The IUPAC name of ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate (CID 70832774) is ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate.
What is the SMILES notation for ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
The canonical SMILES for ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate is CCOC(=O)C(c1cc(Nc2cccc(Cl)c2)nc2ccnn12)C1OC(C)O1.
What is the InChIKey of ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
The InChIKey is TVDNUDITPQUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-3-26-18(25)17(19-27-11(2)28-19)14-10-15(23-16-7-8-21-24(14)16)22-13-6-4-5-12(20)9-13/h4-11,17,19H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate?
ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate has a molecular weight of 402.84 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(4-methyl-1,3-dioxetan-2-yl)acetate is sourced from PubChem (CID 70832774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).