1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide

C23H23BrFN3O — CID 55866377

IUPAC1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C23H23BrFN3O/c1-28(22(29)23(11-12-23)17-4-2-5-18(24)14-17)13-3-6-20-15-21(27-26-20)16-7-9-19(25)10-8-16/h2,4-5,7-10,14-15H,3,6,11-13H2,1H3,(H,26,27)
InChIKeyDUUGJBAWYZKVCI-UHFFFAOYSA-N
MW456.36 g/mol
LogP5.10
Rot. Bonds7

About 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide

1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 55866377) has the molecular formula C23H23BrFN3O and a molecular weight of 456.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide
PubChem CID55866377
Molecular FormulaC23H23BrFN3O
Molecular Weight456.36 g/mol
Exact Mass455.10
IUPAC Name1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C23H23BrFN3O/c1-28(22(29)23(11-12-23)17-4-2-5-18(24)14-17)13-3-6-20-15-21(27-26-20)16-7-9-19(25)10-8-16/h2,4-5,7-10,14-15H,3,6,11-13H2,1H3,(H,26,27)
InChIKeyDUUGJBAWYZKVCI-UHFFFAOYSA-N
XLogP5.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide (CID 55866377) is 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is DUUGJBAWYZKVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O/c1-28(22(29)23(11-12-23)17-4-2-5-18(24)14-17)13-3-6-20-15-21(27-26-20)16-7-9-19(25)10-8-16/h2,4-5,7-10,14-15H,3,6,11-13H2,1H3,(H,26,27).
What are the key properties of 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide?
1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 456.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 55866377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).