ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate

C28H28ClN7O2 — CID 70921034

IUPACethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(CC)CC(c2ccnc3c(-c4ccc(Cl)c5[nH]ncc45)c(-c4ccncc4)nn23)C1C
InChIInChI=1S/C28H28ClN7O2/c1-4-18-14-20(16(3)35(18)28(37)38-5-2)23-10-13-31-27-24(19-6-7-22(29)26-21(19)15-32-33-26)25(34-36(23)27)17-8-11-30-12-9-17/h6-13,15-16,18,20H,4-5,14H2,1-3H3,(H,32,33)
InChIKeyIXUFRNKIHLXEHW-UHFFFAOYSA-N
MW530.03 g/mol
LogP6.10
Rot. Bonds5

About ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate

ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate (PubChem CID 70921034) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate
PubChem CID70921034
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Nameethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(CC)CC(c2ccnc3c(-c4ccc(Cl)c5[nH]ncc45)c(-c4ccncc4)nn23)C1C
InChIInChI=1S/C28H28ClN7O2/c1-4-18-14-20(16(3)35(18)28(37)38-5-2)23-10-13-31-27-24(19-6-7-22(29)26-21(19)15-32-33-26)25(34-36(23)27)17-8-11-30-12-9-17/h6-13,15-16,18,20H,4-5,14H2,1-3H3,(H,32,33)
InChIKeyIXUFRNKIHLXEHW-UHFFFAOYSA-N
XLogP6.10
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate (CID 70921034) is ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate is CCOC(=O)N1C(CC)CC(c2ccnc3c(-c4ccc(Cl)c5[nH]ncc45)c(-c4ccncc4)nn23)C1C.
What is the InChIKey of ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate?
The InChIKey is IXUFRNKIHLXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-4-18-14-20(16(3)35(18)28(37)38-5-2)23-10-13-31-27-24(19-6-7-22(29)26-21(19)15-32-33-26)25(34-36(23)27)17-8-11-30-12-9-17/h6-13,15-16,18,20H,4-5,14H2,1-3H3,(H,32,33).
What are the key properties of ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate?
ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate has a molecular weight of 530.03 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70921034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).