5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid

C14H23N3O2 — CID 116632301

IUPAC5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1CCC(C(C)(C)C)C1
InChIInChI=1S/C14H23N3O2/c1-14(2,3)10-5-6-17(8-10)9-12-11(13(18)19)7-15-16(12)4/h7,10H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeySAZPGNBAQGIEHK-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.99
Rot. Bonds3

About 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632301) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632301
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1CCC(C(C)(C)C)C1
InChIInChI=1S/C14H23N3O2/c1-14(2,3)10-5-6-17(8-10)9-12-11(13(18)19)7-15-16(12)4/h7,10H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeySAZPGNBAQGIEHK-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632363
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632202
5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 102959576
1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid
CID 116632275
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 114777296
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146
1-methyl-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 114593998
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632032
1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632467

Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116632301) is 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN1CCC(C(C)(C)C)C1.
What is the InChIKey of 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is SAZPGNBAQGIEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-14(2,3)10-5-6-17(8-10)9-12-11(13(18)19)7-15-16(12)4/h7,10H,5-6,8-9H2,1-4H3,(H,18,19).
What are the key properties of 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).