[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C24H21N3O5 — CID 2886887

IUPAC[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H21N3O5/c1-31-22-13-10-18(14-23(22)32-2)21-15-20(16-8-11-19(12-9-16)27(29)30)25-26(21)24(28)17-6-4-3-5-7-17/h3-14,21H,15H2,1-2H3
InChIKeyDHNNLEVUIKFPQW-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.60
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 2886887) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID2886887
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H21N3O5/c1-31-22-13-10-18(14-23(22)32-2)21-15-20(16-8-11-19(12-9-16)27(29)30)25-26(21)24(28)17-6-4-3-5-7-17/h3-14,21H,15H2,1-2H3
InChIKeyDHNNLEVUIKFPQW-UHFFFAOYSA-N
XLogP4.60
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-Methoxy-phenyl)-3-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3125610
(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 5201255
N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4002152
N-(3,4-Dimethoxyphenethyl)-4-nitrobenzamide
CID 674222
3-(4-methoxyphenyl)-1-(3-nitrobenzoyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 2873609
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 2893530
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide
CID 2893878
(4-chloro-3-nitrophenyl)[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4278959
4-[3-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 4611621
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-1-(3-nitrobenzoyl)-4,5-dihydro-1H-pyrazole
CID 4639624
N-[3-(N-{4-nitro-3-methylbenzoyl}ethanehydrazonoyl)phenyl]-3,4-dimethoxybenzamide
CID 5431738

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 2886887) is [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is DHNNLEVUIKFPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-31-22-13-10-18(14-23(22)32-2)21-15-20(16-8-11-19(12-9-16)27(29)30)25-26(21)24(28)17-6-4-3-5-7-17/h3-14,21H,15H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 431.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 2886887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).