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

C22H24BrN3O3 — CID 50772666

IUPAC1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)cc1OCC
InChIInChI=1S/C22H24BrN3O3/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)
InChIKeyQEFLKVOAXHRVJJ-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.40
Rot. Bonds9

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

1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide (PubChem CID 50772666) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
PubChem CID50772666
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)cc1OCC
InChIInChI=1S/C22H24BrN3O3/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)
InChIKeyQEFLKVOAXHRVJJ-UHFFFAOYSA-N
XLogP4.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 50772964
N-[2-(3,4-diethoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9372355
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
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
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19584912
3-ethoxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 39108144
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide (CID 50772666) is 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide is CCOc1ccc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)cc1OCC.
What is the InChIKey of 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is QEFLKVOAXHRVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/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 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 50772666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).