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(5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone

C22H28N6O — CID 121279687

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)n1
InChIInChI=1S/C22H28N6O/c1-14-8-16(17-11-23-27(5)12-17)9-18(24-14)15-6-7-28(13-15)21(29)19-10-20(26-25-19)22(2,3)4/h8-12,15H,6-7,13H2,1-5H3,(H,25,26)
InChIKeyZERBYEGVAVBBON-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.44
Rot. Bonds3

About (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 121279687) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID121279687
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)n1
InChIInChI=1S/C22H28N6O/c1-14-8-16(17-11-23-27(5)12-17)9-18(24-14)15-6-7-28(13-15)21(29)19-10-20(26-25-19)22(2,3)4/h8-12,15H,6-7,13H2,1-5H3,(H,25,26)
InChIKeyZERBYEGVAVBBON-UHFFFAOYSA-N
XLogP3.44
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 121279687) is (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone is Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)n1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZERBYEGVAVBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-14-8-16(17-11-23-27(5)12-17)9-18(24-14)15-6-7-28(13-15)21(29)19-10-20(26-25-19)22(2,3)4/h8-12,15H,6-7,13H2,1-5H3,(H,25,26).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 392.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-[3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121279687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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