4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid

C10H14BrN3O2 — CID 116858293

IUPAC4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid
SMILESCN1CCC(c2c(Br)c(C(=O)O)nn2C)C1
InChIInChI=1S/C10H14BrN3O2/c1-13-4-3-6(5-13)9-7(11)8(10(15)16)12-14(9)2/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyCZBBCYFADNGDFI-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.30
Rot. Bonds2

About 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid

4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid (PubChem CID 116858293) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid
PubChem CID116858293
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid
SMILESCN1CCC(c2c(Br)c(C(=O)O)nn2C)C1
InChIInChI=1S/C10H14BrN3O2/c1-13-4-3-6(5-13)9-7(11)8(10(15)16)12-14(9)2/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyCZBBCYFADNGDFI-UHFFFAOYSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 105438703
4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858369
4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
CID 171366923
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
CID 62269242
5-cyclobutyl-4-ethyl-1-methylpyrazole-3-carboxylic acid
CID 105461888
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
2-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117155909
2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115077063
5-hydroxy-3-(1-methylpyrrolidin-3-yl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 137005550
5-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxylic acid
CID 115020200
2-bromo-5-(1-methylpyrrolidin-3-yl)-1,3-thiazole 1,1-dioxide
CID 117259624
(Z)-3-(1-methylpyrrolidin-3-yl)prop-2-enoic acid
CID 117266106

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid (CID 116858293) is 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid is CN1CCC(c2c(Br)c(C(=O)O)nn2C)C1.
What is the InChIKey of 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid?
The InChIKey is CZBBCYFADNGDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-13-4-3-6(5-13)9-7(11)8(10(15)16)12-14(9)2/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid?
4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid has a molecular weight of 288.14 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).