N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide

C30H31FN4O5 — CID 24981924

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1OCC
InChIInChI=1S/C30H31FN4O5/c1-5-39-26-15-12-22(17-27(26)40-6-2)32-28(36)19-34(3)30(37)25-18-35(23-13-10-21(31)11-14-23)33-29(25)20-8-7-9-24(16-20)38-4/h7-18H,5-6,19H2,1-4H3,(H,32,36)
InChIKeyNAHTUUVWMACFBB-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.20
Rot. Bonds11

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide (PubChem CID 24981924) has the molecular formula C30H31FN4O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide
PubChem CID24981924
Molecular FormulaC30H31FN4O5
Molecular Weight546.60 g/mol
Exact Mass546.23
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1OCC
InChIInChI=1S/C30H31FN4O5/c1-5-39-26-15-12-22(17-27(26)40-6-2)32-28(36)19-34(3)30(37)25-18-35(23-13-10-21(31)11-14-23)33-29(25)20-8-7-9-24(16-20)38-4/h7-18H,5-6,19H2,1-4H3,(H,32,36)
InChIKeyNAHTUUVWMACFBB-UHFFFAOYSA-N
XLogP5.20
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide (CID 24981924) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide?
The InChIKey is NAHTUUVWMACFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5/c1-5-39-26-15-12-22(17-27(26)40-6-2)32-28(36)19-34(3)30(37)25-18-35(23-13-10-21(31)11-14-23)33-29(25)20-8-7-9-24(16-20)38-4/h7-18H,5-6,19H2,1-4H3,(H,32,36).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 24981924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).