1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

C18H30N4O — CID 118782878

IUPAC1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C18H30N4O/c1-20-15-16(14-19-20)8-9-18(23)22-11-5-10-21(12-13-22)17-6-3-2-4-7-17/h14-15,17H,2-13H2,1H3
InChIKeyAEWWTAJRUIALPS-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.22
Rot. Bonds4

About 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 118782878) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID118782878
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C18H30N4O/c1-20-15-16(14-19-20)8-9-18(23)22-11-5-10-21(12-13-22)17-6-3-2-4-7-17/h14-15,17H,2-13H2,1H3
InChIKeyAEWWTAJRUIALPS-UHFFFAOYSA-N
XLogP2.22
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[2-(1-Methylpyrazol-4-yl)cyclopropyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25196905
2-Cyclohexyl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 53572034
1-[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 53573248
6-[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 53595794
N-(cyclopropylmethyl)-N-methyl-2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 53613462
(1-Methylpyrrolidin-2-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53613893
3-(1-Methylpyrazol-4-yl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 53625013
N-(cyclopropylmethyl)-2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-propylacetamide
CID 56825328
1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72873054
N~1~,N~1~,N~3~-trimethyl-N~3~-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,3-piperidinedicarboxamide
CID 72887361
1-(cyclobutylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide
CID 72888061
1-isopropyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72915942

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 118782878) is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2CCCN(C3CCCCC3)CC2)cn1.
What is the InChIKey of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is AEWWTAJRUIALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-20-15-16(14-19-20)8-9-18(23)22-11-5-10-21(12-13-22)17-6-3-2-4-7-17/h14-15,17H,2-13H2,1H3.
What are the key properties of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 118782878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).