(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone

C20H28N4O2 — CID 138808079

IUPAC(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(C)COc3ccccc3)CC2)nn1C
InChIInChI=1S/C20H28N4O2/c1-16-14-19(21-22(16)3)20(25)24-11-7-10-23(12-13-24)17(2)15-26-18-8-5-4-6-9-18/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3
InChIKeyWOJATTLHRVHLTL-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.34
Rot. Bonds5

About (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138808079) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138808079
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(C)COc3ccccc3)CC2)nn1C
InChIInChI=1S/C20H28N4O2/c1-16-14-19(21-22(16)3)20(25)24-11-7-10-23(12-13-24)17(2)15-26-18-8-5-4-6-9-18/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3
InChIKeyWOJATTLHRVHLTL-UHFFFAOYSA-N
XLogP2.34
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 97458548
(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53171551
(1,5-dimethylpyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44757097
[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25307703
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 45241873
(5-methyl-1H-pyrazol-3-yl)-[4-(2-phenoxy-1-phenylethyl)piperazin-1-yl]methanone
CID 157013036
(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 24735652

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone (CID 138808079) is (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C(C)COc3ccccc3)CC2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WOJATTLHRVHLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-16-14-19(21-22(16)3)20(25)24-11-7-10-23(12-13-24)17(2)15-26-18-8-5-4-6-9-18/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138808079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).