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

C22H28N6O — CID 121279687

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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Related Compounds

N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
3-Ethyl-4-methyl-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6872295
US10022354, Example 5
CID 121279569
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 46
CID 121279427
US10022354, Example 47
CID 121279428
US10022354, Example 71
CID 121279677
US10022354, Example 45
CID 121279684
US10022354, Example 61
CID 121279700

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).