5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide

C29H37FN4O4 — CID 122414388

IUPAC5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)Nc2ccc(F)cc2)C(C)C)nn1C(C)C(C)C
InChIInChI=1S/C29H37FN4O4/c1-17(2)19(5)34-24(28-25(37-6)9-8-10-26(28)38-7)15-23(33-34)29(36)32-22(18(3)4)16-27(35)31-21-13-11-20(30)12-14-21/h8-15,17-19,22H,16H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyQYYHVXVRJNDEPF-UHFFFAOYSA-N
MW524.64 g/mol
LogP5.71
Rot. Bonds11

About 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide (PubChem CID 122414388) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
PubChem CID122414388
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)Nc2ccc(F)cc2)C(C)C)nn1C(C)C(C)C
InChIInChI=1S/C29H37FN4O4/c1-17(2)19(5)34-24(28-25(37-6)9-8-10-26(28)38-7)15-23(33-34)29(36)32-22(18(3)4)16-27(35)31-21-13-11-20(30)12-14-21/h8-15,17-19,22H,16H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyQYYHVXVRJNDEPF-UHFFFAOYSA-N
XLogP5.71
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide (CID 122414388) is 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)Nc2ccc(F)cc2)C(C)C)nn1C(C)C(C)C.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
The InChIKey is QYYHVXVRJNDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-17(2)19(5)34-24(28-25(37-6)9-8-10-26(28)38-7)15-23(33-34)29(36)32-22(18(3)4)16-27(35)31-21-13-11-20(30)12-14-21/h8-15,17-19,22H,16H2,1-7H3,(H,31,35)(H,32,36).
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?
5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[1-(4-fluoroanilino)-4-methyl-1-oxopentan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 122414388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).