5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid

C9H13N3O4 — CID 110479357

IUPAC5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCOC(=O)Nc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C9H13N3O4/c1-4-16-9(15)10-7-6(8(13)14)5(2)11-12(7)3/h4H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyDMPHVCPUBZMGFB-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.00
Rot. Bonds3

About 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid

5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 110479357) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID110479357
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCOC(=O)Nc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C9H13N3O4/c1-4-16-9(15)10-7-6(8(13)14)5(2)11-12(7)3/h4H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyDMPHVCPUBZMGFB-UHFFFAOYSA-N
XLogP1.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminopropanoylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 110478911
ethyl N-(5-amino-1,3-dimethylpyrazol-4-yl)carbamate
CID 10559867
ethyl 5-(2-aminopropanoylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 110478908
1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
CID 63758259
1,3-dimethyl-5-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxylic acid
CID 79778807
5-[2-(ethylsulfamoyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 106342817
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 63995405
1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid
CID 63963813
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241149
5-[(3-ethyl-2-methylcyclopentyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 64915656
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 114140001

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid (CID 110479357) is 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid is CCOC(=O)Nc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is DMPHVCPUBZMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-16-9(15)10-7-6(8(13)14)5(2)11-12(7)3/h4H2,1-3H3,(H,10,15)(H,13,14).
What are the key properties of 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxycarbonylamino)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 110479357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).