1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one

C16H26ClN3O — CID 116614321

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C16H26ClN3O/c1-3-20-14(15(17)12(2)19-20)9-13(21)10-16(11-18)7-5-4-6-8-16/h3-11,18H2,1-2H3
InChIKeyODQUASNAQJMLID-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.28
Rot. Bonds6

About 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one (PubChem CID 116614321) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
PubChem CID116614321
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C16H26ClN3O/c1-3-20-14(15(17)12(2)19-20)9-13(21)10-16(11-18)7-5-4-6-8-16/h3-11,18H2,1-2H3
InChIKeyODQUASNAQJMLID-UHFFFAOYSA-N
XLogP3.28
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116604048
[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methanol
CID 66024347
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986324
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572792
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550456
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116610821
5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116594833
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
CID 116595426
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone
CID 80621937

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one (CID 116614321) is 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one is CCn1nc(C)c(Cl)c1CC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one?
The InChIKey is ODQUASNAQJMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-3-20-14(15(17)12(2)19-20)9-13(21)10-16(11-18)7-5-4-6-8-16/h3-11,18H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one has a molecular weight of 311.86 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one is sourced from PubChem (CID 116614321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).