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

C18H12BrClN2O3 — CID 96533906

IUPAC(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccco1
InChIInChI=1S/C18H12BrClN2O3/c19-17-8-7-16(25-17)18(23)22-14(15-6-3-9-24-15)10-13(21-22)11-4-1-2-5-12(11)20/h1-9,14H,10H2/t14-/m0/s1
InChIKeyCMSRODUIBCNDLV-AWEZNQCLSA-N
MW419.66 g/mol
LogP5.28
Rot. Bonds3

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

(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 96533906) has the molecular formula C18H12BrClN2O3 and a molecular weight of 419.66 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID96533906
Molecular FormulaC18H12BrClN2O3
Molecular Weight419.66 g/mol
Exact Mass417.97
IUPAC Name(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccco1
InChIInChI=1S/C18H12BrClN2O3/c19-17-8-7-16(25-17)18(23)22-14(15-6-3-9-24-15)10-13(21-22)11-4-1-2-5-12(11)20/h1-9,14H,10H2/t14-/m0/s1
InChIKeyCMSRODUIBCNDLV-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
(5-bromofuran-2-yl)-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 6547307
(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 124741305
N-[3-[(3S)-2-(5-bromofuran-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967931
(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022
(5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798977
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
bis(1-[3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone);manganese
CID 135548281
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
[(3S)-3-(furan-2-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 7460424
furan-2-yl-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 100663472

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone (CID 96533906) is (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(Br)o1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccco1.
What is the InChIKey of (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is CMSRODUIBCNDLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12BrClN2O3/c19-17-8-7-16(25-17)18(23)22-14(15-6-3-9-24-15)10-13(21-22)11-4-1-2-5-12(11)20/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[(3S)-5-(2-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-(2-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 96533906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).