1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid

C12H15N3O2 — CID 102604494

IUPAC1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1cc(Cn2ccc(C)c2C(=O)O)n(C)n1
InChIInChI=1S/C12H15N3O2/c1-8-4-5-15(11(8)12(16)17)7-10-6-9(2)13-14(10)3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyZEYKTHAFRZYVHP-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid

1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604494) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID102604494
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1cc(Cn2ccc(C)c2C(=O)O)n(C)n1
InChIInChI=1S/C12H15N3O2/c1-8-4-5-15(11(8)12(16)17)7-10-6-9(2)13-14(10)3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyZEYKTHAFRZYVHP-UHFFFAOYSA-N
XLogP1.58
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanol
CID 79106645
[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-2-yl]methanol
CID 66399113
3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid
CID 102604631
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604554
3-(3-aminopropyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrimidine-2,4-dione
CID 106933888
1-(5-hydroxypentyl)-3-methylpyrrole-2-carboxylic acid
CID 102604662
[1-[(2,5-dimethylpyrazol-3-yl)methyl]indol-6-yl]methanol
CID 102913155
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604585
7-chloro-1-[(2,5-dimethylpyrazol-3-yl)methyl]indole
CID 103474991
2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanamine
CID 66404025
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
CID 102604584

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid (CID 102604494) is 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid is Cc1cc(Cn2ccc(C)c2C(=O)O)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is ZEYKTHAFRZYVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-4-5-15(11(8)12(16)17)7-10-6-9(2)13-14(10)3/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).