(3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine

C12H16BrN3OS — CID 114278098

IUPAC(3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine
SMILESCOCCCn1nccc1C(N)c1sccc1Br
InChIInChI=1S/C12H16BrN3OS/c1-17-7-2-6-16-10(3-5-15-16)11(14)12-9(13)4-8-18-12/h3-5,8,11H,2,6-7,14H2,1H3
InChIKeyLTZQKGBSEPWJMB-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.79
Rot. Bonds6

About (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine

(3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine (PubChem CID 114278098) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine
PubChem CID114278098
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name(3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine
SMILESCOCCCn1nccc1C(N)c1sccc1Br
InChIInChI=1S/C12H16BrN3OS/c1-17-7-2-6-16-10(3-5-15-16)11(14)12-9(13)4-8-18-12/h3-5,8,11H,2,6-7,14H2,1H3
InChIKeyLTZQKGBSEPWJMB-UHFFFAOYSA-N
XLogP2.79
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyethyl)pyrazol-3-yl]-(3-methylthiophen-2-yl)methanamine
CID 114277911
(5-bromofuran-2-yl)-[2-(2-methoxyethyl)pyrazol-3-yl]methanamine
CID 114277900
(3-bromothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine
CID 82895953
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105042373
(3-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041950
[2-(2-methoxyethyl)pyrazol-3-yl]-(2-methylphenyl)methanamine
CID 114277789
N-[(3-bromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857450
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105040396
2-methoxy-1-(2-propylpyrazol-3-yl)ethanamine
CID 63974690
(2-bromo-5-methoxyphenyl)-(2-propylpyrazol-3-yl)methanamine
CID 105148079
(3-bromothiophen-2-yl)-(1,5-dimethylpyrazol-4-yl)methanamine
CID 105173057
1-(3-bromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002274

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine?
The IUPAC name of (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine (CID 114278098) is (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine.
What is the SMILES notation for (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine?
The canonical SMILES for (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine is COCCCn1nccc1C(N)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine?
The InChIKey is LTZQKGBSEPWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-17-7-2-6-16-10(3-5-15-16)11(14)12-9(13)4-8-18-12/h3-5,8,11H,2,6-7,14H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine?
(3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine has a molecular weight of 330.25 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[2-(3-methoxypropyl)pyrazol-3-yl]methanamine is sourced from PubChem (CID 114278098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).