3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid

C9H14N4O3 — CID 79153109

IUPAC3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid
SMILESCCN(CC)C(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H14N4O3/c1-3-13(4-2)9(16)10-7-5-6(8(14)15)11-12-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,10,11,12,16)
InChIKeyPQFDUXKLGWXDCN-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.98
Rot. Bonds4

About 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid

3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid (PubChem CID 79153109) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid
PubChem CID79153109
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid
SMILESCCN(CC)C(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H14N4O3/c1-3-13(4-2)9(16)10-7-5-6(8(14)15)11-12-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,10,11,12,16)
InChIKeyPQFDUXKLGWXDCN-UHFFFAOYSA-N
XLogP0.98
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid (CID 79153109) is 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid is CCN(CC)C(=O)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is PQFDUXKLGWXDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-13(4-2)9(16)10-7-5-6(8(14)15)11-12-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,10,11,12,16).
What are the key properties of 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid?
3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 226.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 79153109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).