(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone

C18H12BrClN2O3 — CID 6547307

IUPAC(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C18H12BrClN2O3/c19-17-8-7-16(25-17)18(23)22-14(15-2-1-9-24-15)10-13(21-22)11-3-5-12(20)6-4-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyOXFXMGKNXSFJIB-AWEZNQCLSA-N
MW419.66 g/mol
LogP5.28
Rot. Bonds3

About (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 6547307) has the molecular formula C18H12BrClN2O3 and a molecular weight of 419.66 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID6547307
Molecular FormulaC18H12BrClN2O3
Molecular Weight419.66 g/mol
Exact Mass417.97
IUPAC Name(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C18H12BrClN2O3/c19-17-8-7-16(25-17)18(23)22-14(15-2-1-9-24-15)10-13(21-22)11-3-5-12(20)6-4-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyOXFXMGKNXSFJIB-AWEZNQCLSA-N
XLogP5.28
TPSA58.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromofuran-2-yl)-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 2952565
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 96533906
N-[3-[(3S)-2-(5-bromofuran-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967931
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
(3-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 7179869
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone (CID 6547307) is (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.
What is the InChIKey of (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is OXFXMGKNXSFJIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12BrClN2O3/c19-17-8-7-16(25-17)18(23)22-14(15-2-1-9-24-15)10-13(21-22)11-3-5-12(20)6-4-11/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 419.66 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 6547307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).