(2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C17H14BrClN2O2 — CID 3113627

IUPAC(2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14BrClN2O2/c1-11-10-17(23,12-6-8-13(19)9-7-12)21(20-11)16(22)14-4-2-3-5-15(14)18/h2-9,23H,10H2,1H3
InChIKeyKQDVIDZQBFNXHR-UHFFFAOYSA-N
MW393.67 g/mol
LogP4.17
Rot. Bonds2

About (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 3113627) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID3113627
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name(2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14BrClN2O2/c1-11-10-17(23,12-6-8-13(19)9-7-12)21(20-11)16(22)14-4-2-3-5-15(14)18/h2-9,23H,10H2,1H3
InChIKeyKQDVIDZQBFNXHR-UHFFFAOYSA-N
XLogP4.17
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2845040
[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 2859494
(4-Chloro-phenyl)-[3-(4-chloro-phenyl)-5-hydroxy-5-methyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3100400
(4-Chloro-phenyl)-(3-ethyl-5-hydroxy-5-p-tolyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 3107186
5-(4-chlorophenyl)-1-(2-fluorobenzoyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3113628
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](2-methylphenyl)methanone
CID 3113629
1-(4-bromobenzoyl)-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884136
1-(4-bromobenzoyl)-3-ethyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3107190
(3-bromophenyl)-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3115676
1-(2-bromobenzoyl)-5-(4-bromophenyl)-3-ethyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3115677
5-(4-Bromophenyl)-3-ethyl-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3120301
(4-Chloro-phenyl)-(3-ethyl-5-hydroxy-5-phenyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 2857540

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 3113627) is (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is KQDVIDZQBFNXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-11-10-17(23,12-6-8-13(19)9-7-12)21(20-11)16(22)14-4-2-3-5-15(14)18/h2-9,23H,10H2,1H3.
What are the key properties of (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 393.67 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3113627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).