(3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone

C21H28N6O2 — CID 92554330

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(-c2cn(C)nc2[C@@H]2CCCN2C(=O)c2cc(C(C)(C)C)nn2C)on1
InChIInChI=1S/C21H28N6O2/c1-13-10-17(29-24-13)14-12-25(5)23-19(14)15-8-7-9-27(15)20(28)16-11-18(21(2,3)4)22-26(16)6/h10-12,15H,7-9H2,1-6H3/t15-/m0/s1
InChIKeyHMPXXISUUJTGLG-HNNXBMFYSA-N
MW396.50 g/mol
LogP3.39
Rot. Bonds3

About (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 92554330) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID92554330
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(-c2cn(C)nc2[C@@H]2CCCN2C(=O)c2cc(C(C)(C)C)nn2C)on1
InChIInChI=1S/C21H28N6O2/c1-13-10-17(29-24-13)14-12-25(5)23-19(14)15-8-7-9-27(15)20(28)16-11-18(21(2,3)4)22-26(16)6/h10-12,15H,7-9H2,1-6H3/t15-/m0/s1
InChIKeyHMPXXISUUJTGLG-HNNXBMFYSA-N
XLogP3.39
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 92554330) is (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone is Cc1cc(-c2cn(C)nc2[C@@H]2CCCN2C(=O)c2cc(C(C)(C)C)nn2C)on1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is HMPXXISUUJTGLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-13-10-17(29-24-13)14-12-25(5)23-19(14)15-8-7-9-27(15)20(28)16-11-18(21(2,3)4)22-26(16)6/h10-12,15H,7-9H2,1-6H3/t15-/m0/s1.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 396.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).