[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C23H27N5O2 — CID 55917792

IUPAC[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-17-15-18(2)28(25-17)22-10-5-19(16-24-22)23(29)27-12-4-11-26(13-14-27)20-6-8-21(30-3)9-7-20/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyDBIHPHJSVPGURU-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.25
Rot. Bonds4

About [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55917792) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55917792
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-17-15-18(2)28(25-17)22-10-5-19(16-24-22)23(29)27-12-4-11-26(13-14-27)20-6-8-21(30-3)9-7-20/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyDBIHPHJSVPGURU-UHFFFAOYSA-N
XLogP3.25
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109264955
[4-(4-methoxyphenyl)piperazin-1-yl]-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]methanone
CID 109162071
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[3-[6-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110091051
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[(7S)-7-methyl-1,4-thiazepan-4-yl]methanone
CID 99833538
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397753
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122337492
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704082
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023380
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092

Frequently Asked Questions

What is the IUPAC name of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55917792) is [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)CC2)cc1.
What is the InChIKey of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DBIHPHJSVPGURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-15-18(2)28(25-17)22-10-5-19(16-24-22)23(29)27-12-4-11-26(13-14-27)20-6-8-21(30-3)9-7-20/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 405.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55917792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).