2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate

C23H23N7O3 — CID 89473596

IUPAC2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCCc2ccccn2)C1
InChIInChI=1S/C23H23N7O3/c24-11-10-23(15-29(16-23)22(32)33-13-9-17-6-4-5-12-26-17)30-14-19(20(25)31)21(28-30)27-18-7-2-1-3-8-18/h1-8,12,14H,9-10,13,15-16H2,(H2,25,31)(H,27,28)
InChIKeyWEHGSQQTGDJRGL-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.42
Rot. Bonds8

About 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate

2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 89473596) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID89473596
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCCc2ccccn2)C1
InChIInChI=1S/C23H23N7O3/c24-11-10-23(15-29(16-23)22(32)33-13-9-17-6-4-5-12-26-17)30-14-19(20(25)31)21(28-30)27-18-7-2-1-3-8-18/h1-8,12,14H,9-10,13,15-16H2,(H2,25,31)(H,27,28)
InChIKeyWEHGSQQTGDJRGL-UHFFFAOYSA-N
XLogP2.42
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate (CID 89473596) is 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCCc2ccccn2)C1.
What is the InChIKey of 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is WEHGSQQTGDJRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c24-11-10-23(15-29(16-23)22(32)33-13-9-17-6-4-5-12-26-17)30-14-19(20(25)31)21(28-30)27-18-7-2-1-3-8-18/h1-8,12,14H,9-10,13,15-16H2,(H2,25,31)(H,27,28).
What are the key properties of 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 89473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).