1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

C18H23N5O3 — CID 134702337

IUPAC1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCc3cn[nH]c3)CC2)cn1
InChIInChI=1S/C18H23N5O3/c1-26-16-5-4-15(13-19-16)18(25)23-8-2-7-22(9-10-23)17(24)6-3-14-11-20-21-12-14/h4-5,11-13H,2-3,6-10H2,1H3,(H,20,21)
InChIKeyDYOCMZJYBIDCIE-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.12
Rot. Bonds5

About 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 134702337) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID134702337
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCc3cn[nH]c3)CC2)cn1
InChIInChI=1S/C18H23N5O3/c1-26-16-5-4-15(13-19-16)18(25)23-8-2-7-22(9-10-23)17(24)6-3-14-11-20-21-12-14/h4-5,11-13H,2-3,6-10H2,1H3,(H,20,21)
InChIKeyDYOCMZJYBIDCIE-UHFFFAOYSA-N
XLogP1.12
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

3-cyclopentyl-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021042
(6-methoxy-3-pyridinyl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185123
1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134704915
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 96500930
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
(6-methoxy-3-pyridinyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56824064
1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
CID 131933931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 134702337) is 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is COc1ccc(C(=O)N2CCCN(C(=O)CCc3cn[nH]c3)CC2)cn1.
What is the InChIKey of 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is DYOCMZJYBIDCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-16-5-4-15(13-19-16)18(25)23-8-2-7-22(9-10-23)17(24)6-3-14-11-20-21-12-14/h4-5,11-13H,2-3,6-10H2,1H3,(H,20,21).
What are the key properties of 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 357.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 134702337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).