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

C22H21N7O3 — CID 89473449

IUPACpyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCc2cccnc2)C1
InChIInChI=1S/C22H21N7O3/c23-9-8-22(14-28(15-22)21(31)32-13-16-5-4-10-25-11-16)29-12-18(19(24)30)20(27-29)26-17-6-2-1-3-7-17/h1-7,10-12H,8,13-15H2,(H2,24,30)(H,26,27)
InChIKeyBXAYRMXVQPUYIR-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.38
Rot. Bonds7

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

pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 89473449) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID89473449
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Namepyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCc2cccnc2)C1
InChIInChI=1S/C22H21N7O3/c23-9-8-22(14-28(15-22)21(31)32-13-16-5-4-10-25-11-16)29-12-18(19(24)30)20(27-29)26-17-6-2-1-3-7-17/h1-7,10-12H,8,13-15H2,(H2,24,30)(H,26,27)
InChIKeyBXAYRMXVQPUYIR-UHFFFAOYSA-N
XLogP2.38
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate (CID 89473449) is pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 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)OCc2cccnc2)C1.
What is the InChIKey of pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is BXAYRMXVQPUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c23-9-8-22(14-28(15-22)21(31)32-13-16-5-4-10-25-11-16)29-12-18(19(24)30)20(27-29)26-17-6-2-1-3-7-17/h1-7,10-12H,8,13-15H2,(H2,24,30)(H,26,27).
What are the key properties of pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 89473449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).