benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid

C18H14ClFN4O4 — CID 174542145

IUPACbenzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESNC(=O)c1ccccc1.O=C(O)c1cc(NC(=O)c2cccc(F)c2Cl)n[nH]1
InChIInChI=1S/C11H7ClFN3O3.C7H7NO/c12-9-5(2-1-3-6(9)13)10(17)14-8-4-7(11(18)19)15-16-8;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,18,19)(H2,14,15,16,17);1-5H,(H2,8,9)
InChIKeyRXAXSRVAVBTNRU-UHFFFAOYSA-N
MW404.79 g/mol
LogP2.94
Rot. Bonds4

About benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid

benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 174542145) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Namebenzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID174542145
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Namebenzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESNC(=O)c1ccccc1.O=C(O)c1cc(NC(=O)c2cccc(F)c2Cl)n[nH]1
InChIInChI=1S/C11H7ClFN3O3.C7H7NO/c12-9-5(2-1-3-6(9)13)10(17)14-8-4-7(11(18)19)15-16-8;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,18,19)(H2,14,15,16,17);1-5H,(H2,8,9)
InChIKeyRXAXSRVAVBTNRU-UHFFFAOYSA-N
XLogP2.94
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid (CID 174542145) is benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid is NC(=O)c1ccccc1.O=C(O)c1cc(NC(=O)c2cccc(F)c2Cl)n[nH]1.
What is the InChIKey of benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is RXAXSRVAVBTNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O3.C7H7NO/c12-9-5(2-1-3-6(9)13)10(17)14-8-4-7(11(18)19)15-16-8;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,18,19)(H2,14,15,16,17);1-5H,(H2,8,9).
What are the key properties of benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid?
benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 404.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;3-[(2-chloro-3-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 174542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).