1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid

C15H27N3O2 — CID 82187864

IUPAC1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCCCN(CCC)Cc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-6-8-17(9-7-2)11-13-12(14(19)20)10-16-18(13)15(3,4)5/h10H,6-9,11H2,1-5H3,(H,19,20)
InChIKeyIQZGYQZHTVNFFP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.96
Rot. Bonds7

About 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid

1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 82187864) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID82187864
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCCCN(CCC)Cc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-6-8-17(9-7-2)11-13-12(14(19)20)10-16-18(13)15(3,4)5/h10H,6-9,11H2,1-5H3,(H,19,20)
InChIKeyIQZGYQZHTVNFFP-UHFFFAOYSA-N
XLogP2.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid (CID 82187864) is 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid is CCCN(CCC)Cc1c(C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is IQZGYQZHTVNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-6-8-17(9-7-2)11-13-12(14(19)20)10-16-18(13)15(3,4)5/h10H,6-9,11H2,1-5H3,(H,19,20).
What are the key properties of 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid?
1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 82187864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).