1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid

C12H19N3O3 — CID 114241514

IUPAC1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NC2CCOCC2C)c1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7-6-18-5-4-9(7)13-11-10(12(16)17)8(2)14-15(11)3/h7,9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyPLBJGSBZANOAJU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.26
Rot. Bonds3

About 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid (PubChem CID 114241514) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid
PubChem CID114241514
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NC2CCOCC2C)c1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7-6-18-5-4-9(7)13-11-10(12(16)17)8(2)14-15(11)3/h7,9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyPLBJGSBZANOAJU-UHFFFAOYSA-N
XLogP1.26
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid (CID 114241514) is 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid is Cc1nn(C)c(NC2CCOCC2C)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid?
The InChIKey is PLBJGSBZANOAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7-6-18-5-4-9(7)13-11-10(12(16)17)8(2)14-15(11)3/h7,9,13H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methyloxan-4-yl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 114241514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).