(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone

C30H22Br2N4O2 — CID 99667381

IUPAC(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C30H22Br2N4O2/c1-19-7-9-21(10-8-19)29-24(18-35(34-29)23-5-3-2-4-6-23)26-17-25(20-11-13-22(31)14-12-20)33-36(26)30(37)27-15-16-28(32)38-27/h2-16,18,26H,17H2,1H3/t26-/m1/s1
InChIKeyWQZGSBMKOLCTQC-AREMUKBSSA-N
MW630.34 g/mol
LogP7.96
Rot. Bonds5

About (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 99667381) has the molecular formula C30H22Br2N4O2 and a molecular weight of 630.34 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone
PubChem CID99667381
Molecular FormulaC30H22Br2N4O2
Molecular Weight630.34 g/mol
Exact Mass628.01
IUPAC Name(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C30H22Br2N4O2/c1-19-7-9-21(10-8-19)29-24(18-35(34-29)23-5-3-2-4-6-23)26-17-25(20-11-13-22(31)14-12-20)33-36(26)30(37)27-15-16-28(32)38-27/h2-16,18,26H,17H2,1H3/t26-/m1/s1
InChIKeyWQZGSBMKOLCTQC-AREMUKBSSA-N
XLogP7.96
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.34
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 71854068
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57394186
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1123665
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3008764
1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 118734057
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 146510942

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone (CID 99667381) is (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone is Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is WQZGSBMKOLCTQC-AREMUKBSSA-N. The full InChI is InChI=1S/C30H22Br2N4O2/c1-19-7-9-21(10-8-19)29-24(18-35(34-29)23-5-3-2-4-6-23)26-17-25(20-11-13-22(31)14-12-20)33-36(26)30(37)27-15-16-28(32)38-27/h2-16,18,26H,17H2,1H3/t26-/m1/s1.
What are the key properties of (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 630.34 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 99667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).