N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide

C27H25FN4O3 — CID 25161924

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C27H25FN4O3/c1-18-10-12-22(13-11-18)32-16-24(26(30-32)19-6-4-9-23(14-19)35-3)27(34)31(2)17-25(33)29-21-8-5-7-20(28)15-21/h4-16H,17H2,1-3H3,(H,29,33)
InChIKeyDYPDQQSEFBKBAE-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.71
Rot. Bonds7

About N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide

N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide (PubChem CID 25161924) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
PubChem CID25161924
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C27H25FN4O3/c1-18-10-12-22(13-11-18)32-16-24(26(30-32)19-6-4-9-23(14-19)35-3)27(34)31(2)17-25(33)29-21-8-5-7-20(28)15-21/h4-16H,17H2,1-3H3,(H,29,33)
InChIKeyDYPDQQSEFBKBAE-UHFFFAOYSA-N
XLogP4.71
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide (CID 25161924) is N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide is COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is DYPDQQSEFBKBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-18-10-12-22(13-11-18)32-16-24(26(30-32)19-6-4-9-23(14-19)35-3)27(34)31(2)17-25(33)29-21-8-5-7-20(28)15-21/h4-16H,17H2,1-3H3,(H,29,33).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25161924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).