(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H26N6O — CID 56778649

IUPAC(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1[nH]ncc1C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C17H26N6O/c1-13(2)23-8-5-18-16(23)12-21-6-4-7-22(10-9-21)17(24)15-11-19-20-14(15)3/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H,19,20)
InChIKeyWJNMILWWAFTHEA-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.84
Rot. Bonds4

About (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56778649) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56778649
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1[nH]ncc1C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C17H26N6O/c1-13(2)23-8-5-18-16(23)12-21-6-4-7-22(10-9-21)17(24)15-11-19-20-14(15)3/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H,19,20)
InChIKeyWJNMILWWAFTHEA-UHFFFAOYSA-N
XLogP1.84
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56778649) is (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1[nH]ncc1C(=O)N1CCCN(Cc2nccn2C(C)C)CC1.
What is the InChIKey of (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WJNMILWWAFTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-13(2)23-8-5-18-16(23)12-21-6-4-7-22(10-9-21)17(24)15-11-19-20-14(15)3/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H,19,20).
What are the key properties of (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 330.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-4-yl)-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56778649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).