(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H32N6O — CID 133130303

IUPAC(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C21H32N6O/c1-5-27-20(8-18(24-27)14(2)3)21(28)26-10-16-6-7-17(26)11-25(9-16)12-19-15(4)22-13-23-19/h8,13-14,16-17H,5-7,9-12H2,1-4H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyLNXLXHGZJAAQCV-SJORKVTESA-N
MW384.53 g/mol
LogP2.79
Rot. Bonds5

About (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133130303) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133130303
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C21H32N6O/c1-5-27-20(8-18(24-27)14(2)3)21(28)26-10-16-6-7-17(26)11-25(9-16)12-19-15(4)22-13-23-19/h8,13-14,16-17H,5-7,9-12H2,1-4H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyLNXLXHGZJAAQCV-SJORKVTESA-N
XLogP2.79
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133130303) is (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1nc[nH]c1C)C2.
What is the InChIKey of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is LNXLXHGZJAAQCV-SJORKVTESA-N. The full InChI is InChI=1S/C21H32N6O/c1-5-27-20(8-18(24-27)14(2)3)21(28)26-10-16-6-7-17(26)11-25(9-16)12-19-15(4)22-13-23-19/h8,13-14,16-17H,5-7,9-12H2,1-4H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 384.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133130303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).