[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone

C27H25N5O4 — CID 4240574

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H25N5O4/c1-36-26-10-6-5-9-24(26)29-15-17-30(18-16-29)27(33)25-19-23(20-7-3-2-4-8-20)28-31(25)21-11-13-22(14-12-21)32(34)35/h2-14,19H,15-18H2,1H3
InChIKeyCFPXXIBXAUOOQI-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.42
Rot. Bonds6

About [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone (PubChem CID 4240574) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
PubChem CID4240574
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H25N5O4/c1-36-26-10-6-5-9-24(26)29-15-17-30(18-16-29)27(33)25-19-23(20-7-3-2-4-8-20)28-31(25)21-11-13-22(14-12-21)32(34)35/h2-14,19H,15-18H2,1H3
InChIKeyCFPXXIBXAUOOQI-UHFFFAOYSA-N
XLogP4.42
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42762222
[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4261656
[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4046397
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3602168
[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 3410108
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42662433
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 3651185
[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4240570
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone (CID 4240574) is [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone?
The InChIKey is CFPXXIBXAUOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-36-26-10-6-5-9-24(26)29-15-17-30(18-16-29)27(33)25-19-23(20-7-3-2-4-8-20)28-31(25)21-11-13-22(14-12-21)32(34)35/h2-14,19H,15-18H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone has a molecular weight of 483.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone is sourced from PubChem (CID 4240574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).