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

C14H27BrN4O — CID 103029374

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)(C)OC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H27BrN4O/c1-14(2,20-6)9-12(16-3)13-11(15)10-17-19(13)8-7-18(4)5/h10,12,16H,7-9H2,1-6H3
InChIKeyDYIMATBFQNHPLP-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.28
Rot. Bonds8

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

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine (PubChem CID 103029374) has the molecular formula C14H27BrN4O and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine
PubChem CID103029374
Molecular FormulaC14H27BrN4O
Molecular Weight347.30 g/mol
Exact Mass346.14
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)(C)OC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H27BrN4O/c1-14(2,20-6)9-12(16-3)13-11(15)10-17-19(13)8-7-18(4)5/h10,12,16H,7-9H2,1-6H3
InChIKeyDYIMATBFQNHPLP-UHFFFAOYSA-N
XLogP2.28
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine (CID 103029374) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine is CNC(CC(C)(C)OC)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine?
The InChIKey is DYIMATBFQNHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN4O/c1-14(2,20-6)9-12(16-3)13-11(15)10-17-19(13)8-7-18(4)5/h10,12,16H,7-9H2,1-6H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine has a molecular weight of 347.30 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 103029374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).