2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid

C16H13BrN2O4 — CID 50888982

IUPAC2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
SMILESCc1nn(-c2ccccc2Br)c2oc(=O)c(CC(=O)O)c(C)c12
InChIInChI=1S/C16H13BrN2O4/c1-8-10(7-13(20)21)16(22)23-15-14(8)9(2)18-19(15)12-6-4-3-5-11(12)17/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeySPEXSUGYWGWRFQ-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.99
Rot. Bonds3

About 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid

2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid (PubChem CID 50888982) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
PubChem CID50888982
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
SMILESCc1nn(-c2ccccc2Br)c2oc(=O)c(CC(=O)O)c(C)c12
InChIInChI=1S/C16H13BrN2O4/c1-8-10(7-13(20)21)16(22)23-15-14(8)9(2)18-19(15)12-6-4-3-5-11(12)17/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeySPEXSUGYWGWRFQ-UHFFFAOYSA-N
XLogP2.99
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid (CID 50888982) is 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid is Cc1nn(-c2ccccc2Br)c2oc(=O)c(CC(=O)O)c(C)c12.
What is the InChIKey of 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The InChIKey is SPEXSUGYWGWRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-8-10(7-13(20)21)16(22)23-15-14(8)9(2)18-19(15)12-6-4-3-5-11(12)17/h3-6H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid has a molecular weight of 377.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid is sourced from PubChem (CID 50888982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).