1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one

C20H19N9O2 — CID 122515869

IUPAC1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one
SMILESCOc1nc(N2CCC(Nc3cccc(-c4nn[nH]n4)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H19N9O2/c1-31-19-15(13-10-21-22-11-13)5-6-17(24-19)29-8-7-16(20(29)30)23-14-4-2-3-12(9-14)18-25-27-28-26-18/h2-6,9-11,16,23H,7-8H2,1H3,(H,21,22)(H,25,26,27,28)
InChIKeyXKKMUSPQWULZJR-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.88
Rot. Bonds6

About 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one

1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one (PubChem CID 122515869) has the molecular formula C20H19N9O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one
PubChem CID122515869
Molecular FormulaC20H19N9O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one
SMILESCOc1nc(N2CCC(Nc3cccc(-c4nn[nH]n4)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H19N9O2/c1-31-19-15(13-10-21-22-11-13)5-6-17(24-19)29-8-7-16(20(29)30)23-14-4-2-3-12(9-14)18-25-27-28-26-18/h2-6,9-11,16,23H,7-8H2,1H3,(H,21,22)(H,25,26,27,28)
InChIKeyXKKMUSPQWULZJR-UHFFFAOYSA-N
XLogP1.88
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one?
The IUPAC name of 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one (CID 122515869) is 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one?
The canonical SMILES for 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one is COc1nc(N2CCC(Nc3cccc(-c4nn[nH]n4)c3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one?
The InChIKey is XKKMUSPQWULZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2/c1-31-19-15(13-10-21-22-11-13)5-6-17(24-19)29-8-7-16(20(29)30)23-14-4-2-3-12(9-14)18-25-27-28-26-18/h2-6,9-11,16,23H,7-8H2,1H3,(H,21,22)(H,25,26,27,28).
What are the key properties of 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one?
1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one has a molecular weight of 417.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-3-[3-(2H-tetrazol-5-yl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 122515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).