5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C22H16BrF2N3O — CID 134136586

IUPAC5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H16BrF2N3O/c23-16-5-1-14(2-6-16)20-13-21(15-3-7-17(24)8-4-15)28(27-20)22(29)26-19-11-9-18(25)10-12-19/h1-12,21H,13H2,(H,26,29)
InChIKeyCJHDUQNADHUXSB-UHFFFAOYSA-N
MW456.29 g/mol
LogP6.11
Rot. Bonds3

About 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134136586) has the molecular formula C22H16BrF2N3O and a molecular weight of 456.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134136586
Molecular FormulaC22H16BrF2N3O
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H16BrF2N3O/c23-16-5-1-14(2-6-16)20-13-21(15-3-7-17(24)8-4-15)28(27-20)22(29)26-19-11-9-18(25)10-12-19/h1-12,21H,13H2,(H,26,29)
InChIKeyCJHDUQNADHUXSB-UHFFFAOYSA-N
XLogP6.11
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-5-(4-fluorophenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 3876755
3-(4-bromophenyl)-N,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3944785
3,5-bis(4-fluorophenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 10833431
3,5-bis(4-fluorophenyl)-N-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 11841121
N,3-bis(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-2-carboxamide
CID 134133106
5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 134138179
5-(4-bromophenyl)-3-(4-fluorophenyl)-N-propan-2-yl-3,4-dihydropyrazole-2-carboxamide
CID 134140658
5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134142247
5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134146400
5-(4-bromophenyl)-N-(3-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134150199
N-(4-fluorophenyl)-3-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134153846
N,3-bis(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134156846

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 134136586) is 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(F)cc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is CJHDUQNADHUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3O/c23-16-5-1-14(2-6-16)20-13-21(15-3-7-17(24)8-4-15)28(27-20)22(29)26-19-11-9-18(25)10-12-19/h1-12,21H,13H2,(H,26,29).
What are the key properties of 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 456.29 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134136586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).