1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid

C24H21Cl2N5O2 — CID 21083691

IUPAC1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid
SMILESCCNC1(C(=O)O)CN(c2ccnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1
InChIInChI=1S/C24H21Cl2N5O2/c1-2-28-24(23(32)33)13-30(14-24)19-11-12-27-22-20(15-7-9-16(25)10-8-15)21(29-31(19)22)17-5-3-4-6-18(17)26/h3-12,28H,2,13-14H2,1H3,(H,32,33)
InChIKeyHIYCWBRSARGEIX-UHFFFAOYSA-N
MW482.37 g/mol
LogP4.62
Rot. Bonds6

About 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid (PubChem CID 21083691) has the molecular formula C24H21Cl2N5O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid
PubChem CID21083691
Molecular FormulaC24H21Cl2N5O2
Molecular Weight482.37 g/mol
Exact Mass481.11
IUPAC Name1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid
SMILESCCNC1(C(=O)O)CN(c2ccnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1
InChIInChI=1S/C24H21Cl2N5O2/c1-2-28-24(23(32)33)13-30(14-24)19-11-12-27-22-20(15-7-9-16(25)10-8-15)21(29-31(19)22)17-5-3-4-6-18(17)26/h3-12,28H,2,13-14H2,1H3,(H,32,33)
InChIKeyHIYCWBRSARGEIX-UHFFFAOYSA-N
XLogP4.62
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid (CID 21083691) is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid is CCNC1(C(=O)O)CN(c2ccnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
The InChIKey is HIYCWBRSARGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2/c1-2-28-24(23(32)33)13-30(14-24)19-11-12-27-22-20(15-7-9-16(25)10-8-15)21(29-31(19)22)17-5-3-4-6-18(17)26/h3-12,28H,2,13-14H2,1H3,(H,32,33).
What are the key properties of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid has a molecular weight of 482.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 21083691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).