[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C21H20ClN5O3 — CID 27146910

IUPAC[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20ClN5O3/c22-20-4-2-1-3-16(20)14-26-15-17(13-23-26)21(28)25-11-9-24(10-12-25)18-5-7-19(8-6-18)27(29)30/h1-8,13,15H,9-12,14H2
InChIKeyZRLBTYGNDWFWMX-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.46
Rot. Bonds5

About [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27146910) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27146910
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H20ClN5O3/c22-20-4-2-1-3-16(20)14-26-15-17(13-23-26)21(28)25-11-9-24(10-12-25)18-5-7-19(8-6-18)27(29)30/h1-8,13,15H,9-12,14H2
InChIKeyZRLBTYGNDWFWMX-UHFFFAOYSA-N
XLogP3.46
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 39688452
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 32534053
1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671528
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38909971
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958790
(4-aminopiperidin-1-yl)-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119376171
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 34361675
N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 134016077
1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78898270
N-benzyl-2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 30458634

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 27146910) is [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cnn(Cc2ccccc2Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is ZRLBTYGNDWFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-20-4-2-1-3-16(20)14-26-15-17(13-23-26)21(28)25-11-9-24(10-12-25)18-5-7-19(8-6-18)27(29)30/h1-8,13,15H,9-12,14H2.
What are the key properties of [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 425.88 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).