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

C22H17BrFN3O — CID 41299694

IUPAC(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)/t21-/m1/s1
InChIKeyVFXSQHCHKHAECA-OAQYLSRUSA-N
MW438.30 g/mol
LogP5.97
Rot. Bonds3

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

(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 41299694) has the molecular formula C22H17BrFN3O and a molecular weight of 438.30 g/mol. Its IUPAC name is (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID41299694
Molecular FormulaC22H17BrFN3O
Molecular Weight438.30 g/mol
Exact Mass437.05
IUPAC Name(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)/t21-/m1/s1
InChIKeyVFXSQHCHKHAECA-OAQYLSRUSA-N
XLogP5.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121049999
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134111213
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 92650602
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 41299694) is (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is VFXSQHCHKHAECA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17BrFN3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)/t21-/m1/s1.
What are the key properties of (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide?
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 438.30 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 41299694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).