3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid

C11H13BrN4O2 — CID 118162717

IUPAC3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid
SMILESCN(CCCc1ccn2ncc(Br)c2n1)C(=O)O
InChIInChI=1S/C11H13BrN4O2/c1-15(11(17)18)5-2-3-8-4-6-16-10(14-8)9(12)7-13-16/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyBEHKFYMNTLYGLC-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.03
Rot. Bonds4

About 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid

3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid (PubChem CID 118162717) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid
PubChem CID118162717
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid
SMILESCN(CCCc1ccn2ncc(Br)c2n1)C(=O)O
InChIInChI=1S/C11H13BrN4O2/c1-15(11(17)18)5-2-3-8-4-6-16-10(14-8)9(12)7-13-16/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyBEHKFYMNTLYGLC-UHFFFAOYSA-N
XLogP2.03
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid?
The IUPAC name of 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid (CID 118162717) is 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid.
What is the SMILES notation for 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid?
The canonical SMILES for 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid is CN(CCCc1ccn2ncc(Br)c2n1)C(=O)O.
What is the InChIKey of 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid?
The InChIKey is BEHKFYMNTLYGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-15(11(17)18)5-2-3-8-4-6-16-10(14-8)9(12)7-13-16/h4,6-7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid?
3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid has a molecular weight of 313.16 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)propyl-methylcarbamic acid is sourced from PubChem (CID 118162717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).