4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole

C9H14BrN3 — CID 130616658

IUPAC4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole
SMILESCn1ncc(Br)c1CN1CCCC1
InChIInChI=1S/C9H14BrN3/c1-12-9(8(10)6-11-12)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3
InChIKeyUYXCKILPHFBHOQ-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.78
Rot. Bonds2

About 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole

4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole (PubChem CID 130616658) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole
PubChem CID130616658
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole
SMILESCn1ncc(Br)c1CN1CCCC1
InChIInChI=1S/C9H14BrN3/c1-12-9(8(10)6-11-12)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3
InChIKeyUYXCKILPHFBHOQ-UHFFFAOYSA-N
XLogP1.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole (CID 130616658) is 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole is Cn1ncc(Br)c1CN1CCCC1.
What is the InChIKey of 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole?
The InChIKey is UYXCKILPHFBHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-12-9(8(10)6-11-12)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3.
What are the key properties of 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole?
4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole has a molecular weight of 244.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole is sourced from PubChem (CID 130616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).