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

C21H20ClN5O3 — CID 55699983

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20ClN5O3/c22-18-3-1-16(2-4-18)14-24-9-11-25(12-10-24)21(28)17-13-23-26(15-17)19-5-7-20(8-6-19)27(29)30/h1-8,13,15H,9-12,14H2
InChIKeyKAVNFQOBRAZCHC-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.39
Rot. Bonds5

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (PubChem CID 55699983) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
PubChem CID55699983
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20ClN5O3/c22-18-3-1-16(2-4-18)14-24-9-11-25(12-10-24)21(28)17-13-23-26(15-17)19-5-7-20(8-6-19)27(29)30/h1-8,13,15H,9-12,14H2
InChIKeyKAVNFQOBRAZCHC-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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

(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
(1-phenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226792
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 60508626
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489017
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27146910
(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119578902
1-[4-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55770613

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (CID 55699983) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The InChIKey is KAVNFQOBRAZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-18-3-1-16(2-4-18)14-24-9-11-25(12-10-24)21(28)17-13-23-26(15-17)19-5-7-20(8-6-19)27(29)30/h1-8,13,15H,9-12,14H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone has a molecular weight of 425.88 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 55699983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).