butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid

C13H23ClN4O4 — CID 158226280

IUPACbutanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCCCC(N)=O.CCCC(N)=O.Cc1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C5H5ClN2O2.2C4H9NO/c1-2-3(6)4(5(9)10)8-7-2;2*1-2-3-4(5)6/h1H3,(H,7,8)(H,9,10);2*2-3H2,1H3,(H2,5,6)
InChIKeyGDVLHKWCIFBHHL-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.61
Rot. Bonds5

About butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid

butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 158226280) has the molecular formula C13H23ClN4O4 and a molecular weight of 334.80 g/mol. Its IUPAC name is butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Namebutanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID158226280
Molecular FormulaC13H23ClN4O4
Molecular Weight334.80 g/mol
Exact Mass334.14
IUPAC Namebutanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCCCC(N)=O.CCCC(N)=O.Cc1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C5H5ClN2O2.2C4H9NO/c1-2-3(6)4(5(9)10)8-7-2;2*1-2-3-4(5)6/h1H3,(H,7,8)(H,9,10);2*2-3H2,1H3,(H2,5,6)
InChIKeyGDVLHKWCIFBHHL-UHFFFAOYSA-N
XLogP1.61
TPSA152.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid (CID 158226280) is butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid is CCCC(N)=O.CCCC(N)=O.Cc1[nH]nc(C(=O)O)c1Cl.
What is the InChIKey of butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is GDVLHKWCIFBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2.2C4H9NO/c1-2-3(6)4(5(9)10)8-7-2;2*1-2-3-4(5)6/h1H3,(H,7,8)(H,9,10);2*2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid?
butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 334.80 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 158226280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).