3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide

C20H12Cl2F2N6O3 — CID 24951403

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1nnc(-c2ccc(Cl)cc2)o1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C20H12Cl2F2N6O3/c21-10-3-1-9(2-4-10)20-30-29-17(33-20)8-25-19(32)15-7-16(28-27-15)26-18(31)11-5-13(23)14(24)6-12(11)22/h1-7H,8H2,(H,25,32)(H2,26,27,28,31)
InChIKeyPGLUAWIVWMAOLA-UHFFFAOYSA-N
MW493.26 g/mol
LogP4.23
Rot. Bonds6

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 24951403) has the molecular formula C20H12Cl2F2N6O3 and a molecular weight of 493.26 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID24951403
Molecular FormulaC20H12Cl2F2N6O3
Molecular Weight493.26 g/mol
Exact Mass492.03
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1nnc(-c2ccc(Cl)cc2)o1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C20H12Cl2F2N6O3/c21-10-3-1-9(2-4-10)20-30-29-17(33-20)8-25-19(32)15-7-16(28-27-15)26-18(31)11-5-13(23)14(24)6-12(11)22/h1-7H,8H2,(H,25,32)(H2,26,27,28,31)
InChIKeyPGLUAWIVWMAOLA-UHFFFAOYSA-N
XLogP4.23
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide (CID 24951403) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1nnc(-c2ccc(Cl)cc2)o1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PGLUAWIVWMAOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F2N6O3/c21-10-3-1-9(2-4-10)20-30-29-17(33-20)8-25-19(32)15-7-16(28-27-15)26-18(31)11-5-13(23)14(24)6-12(11)22/h1-7H,8H2,(H,25,32)(H2,26,27,28,31).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 493.26 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24951403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).