3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine

C16H29BrN4 — CID 114664233

IUPAC3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCC(c2c(Br)cnn2CCN(C)C)C1
InChIInChI=1S/C16H29BrN4/c1-4-18-14-8-6-5-7-13(11-14)16-15(17)12-19-21(16)10-9-20(2)3/h12-14,18H,4-11H2,1-3H3
InChIKeySKNXUEPTVOMCCG-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.23
Rot. Bonds6

About 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine

3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine (PubChem CID 114664233) has the molecular formula C16H29BrN4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine
PubChem CID114664233
Molecular FormulaC16H29BrN4
Molecular Weight357.34 g/mol
Exact Mass356.16
IUPAC Name3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCC(c2c(Br)cnn2CCN(C)C)C1
InChIInChI=1S/C16H29BrN4/c1-4-18-14-8-6-5-7-13(11-14)16-15(17)12-19-21(16)10-9-20(2)3/h12-14,18H,4-11H2,1-3H3
InChIKeySKNXUEPTVOMCCG-UHFFFAOYSA-N
XLogP3.23
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-(3-bromocyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665381
3-(4-bromo-1-propylpyrazol-5-yl)-N-methylcyclohexan-1-amine
CID 114664137
4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole
CID 114665248
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-methylcyclopentan-1-amine
CID 114664092
2-[5-[2-(aminomethyl)cyclohexyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114666566
2-(4-bromo-1-methylpyrazol-5-yl)-N-ethylcycloheptan-1-amine
CID 114662950
1-[2-(dimethylamino)ethyl]-N-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 65356648
4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
CID 114665249
2-[4-bromo-5-[fluoro(piperidin-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114667798
N-[3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butyl]cyclopropanamine
CID 114666758
N-[3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylbutyl]cyclopropanamine
CID 114666856
3-(4-chloro-1-methylpyrazol-5-yl)-N-ethylcyclopentan-1-amine
CID 114664100

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine?
The IUPAC name of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine (CID 114664233) is 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine?
The canonical SMILES for 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine is CCNC1CCCCC(c2c(Br)cnn2CCN(C)C)C1.
What is the InChIKey of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine?
The InChIKey is SKNXUEPTVOMCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN4/c1-4-18-14-8-6-5-7-13(11-14)16-15(17)12-19-21(16)10-9-20(2)3/h12-14,18H,4-11H2,1-3H3.
What are the key properties of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine?
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine has a molecular weight of 357.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 114664233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).