1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine

C14H26BrN3S — CID 114653804

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
SMILESCCCn1ncc(Br)c1C(CSC(C)(C)C)NCC
InChIInChI=1S/C14H26BrN3S/c1-6-8-18-13(11(15)9-17-18)12(16-7-2)10-19-14(3,4)5/h9,12,16H,6-8,10H2,1-5H3
InChIKeyNRWNETKDWDKOEP-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.24
Rot. Bonds7

About 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine

1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine (PubChem CID 114653804) has the molecular formula C14H26BrN3S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
PubChem CID114653804
Molecular FormulaC14H26BrN3S
Molecular Weight348.35 g/mol
Exact Mass347.10
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
SMILESCCCn1ncc(Br)c1C(CSC(C)(C)C)NCC
InChIInChI=1S/C14H26BrN3S/c1-6-8-18-13(11(15)9-17-18)12(16-7-2)10-19-14(3,4)5/h9,12,16H,6-8,10H2,1-5H3
InChIKeyNRWNETKDWDKOEP-UHFFFAOYSA-N
XLogP4.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanylethyl]hydrazine
CID 105226609
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648482
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653524
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105183576
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657423
2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105226390
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3-propoxypropan-1-amine
CID 105183470
2-tert-butylsulfanyl-N-ethyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 65133056
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 114647437
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol
CID 114645774
1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 114656910
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine (CID 114653804) is 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine is CCCn1ncc(Br)c1C(CSC(C)(C)C)NCC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine?
The InChIKey is NRWNETKDWDKOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3S/c1-6-8-18-13(11(15)9-17-18)12(16-7-2)10-19-14(3,4)5/h9,12,16H,6-8,10H2,1-5H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine?
1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine has a molecular weight of 348.35 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine is sourced from PubChem (CID 114653804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).