4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid

C10H13BrN4O4 — CID 145329710

IUPAC4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid
SMILESCC.O=C(O)c1[nH]ncc1Br.O=C(O)c1ccn[nH]1
InChIInChI=1S/C4H3BrN2O2.C4H4N2O2.C2H6/c5-2-1-6-7-3(2)4(8)9;7-4(8)3-1-2-5-6-3;1-2/h1H,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H3
InChIKeyBRGNJRVXJUQHHP-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.00
Rot. Bonds2

About 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid

4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid (PubChem CID 145329710) has the molecular formula C10H13BrN4O4 and a molecular weight of 333.14 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid
PubChem CID145329710
Molecular FormulaC10H13BrN4O4
Molecular Weight333.14 g/mol
Exact Mass332.01
IUPAC Name4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid
SMILESCC.O=C(O)c1[nH]ncc1Br.O=C(O)c1ccn[nH]1
InChIInChI=1S/C4H3BrN2O2.C4H4N2O2.C2H6/c5-2-1-6-7-3(2)4(8)9;7-4(8)3-1-2-5-6-3;1-2/h1H,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H3
InChIKeyBRGNJRVXJUQHHP-UHFFFAOYSA-N
XLogP2.00
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid (CID 145329710) is 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid is CC.O=C(O)c1[nH]ncc1Br.O=C(O)c1ccn[nH]1.
What is the InChIKey of 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid?
The InChIKey is BRGNJRVXJUQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O2.C4H4N2O2.C2H6/c5-2-1-6-7-3(2)4(8)9;7-4(8)3-1-2-5-6-3;1-2/h1H,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H3.
What are the key properties of 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid?
4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid has a molecular weight of 333.14 g/mol, XLogP of 2.00, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 145329710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).