N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C22H24FN3O3 — CID 50772964

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2)cc1OCC
InChIInChI=1S/C22H24FN3O3/c1-3-28-20-10-5-16(13-21(20)29-4-2)11-12-24-22(27)17-14-25-26(15-17)19-8-6-18(23)7-9-19/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,27)
InChIKeyIQGAWCVHNHBYRN-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.78
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 50772964) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID50772964
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2)cc1OCC
InChIInChI=1S/C22H24FN3O3/c1-3-28-20-10-5-16(13-21(20)29-4-2)11-12-24-22(27)17-14-25-26(15-17)19-8-6-18(23)7-9-19/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,27)
InChIKeyIQGAWCVHNHBYRN-UHFFFAOYSA-N
XLogP3.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
CID 50772666
N-[2-(3,4-diethoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9372355
4-ethoxy-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]pyrazole-3-carboxamide
CID 42109745
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
3-ethoxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 39108144
3-amino-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 82070377
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512624
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
N-[2-(3-chlorophenyl)ethyl]-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 91486088
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 50772964) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCOc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is IQGAWCVHNHBYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-3-28-20-10-5-16(13-21(20)29-4-2)11-12-24-22(27)17-14-25-26(15-17)19-8-6-18(23)7-9-19/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 50772964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).