(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride

C22H23ClN5O3- — CID 53351503

IUPAC(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
SMILESO=C(c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C22H23N5O3.ClH/c28-22(25-14-12-24(13-15-25)16-18-4-2-1-3-5-18)20-8-6-19(7-9-20)17-26-11-10-21(23-26)27(29)30;/h1-11H,12-17H2;1H/p-1
InChIKeyUZQQJUUVCVRKNY-UHFFFAOYSA-M
MW440.91 g/mol
LogP-0.20
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride

(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride (PubChem CID 53351503) has the molecular formula C22H23ClN5O3- and a molecular weight of 440.91 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
PubChem CID53351503
Molecular FormulaC22H23ClN5O3-
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
SMILESO=C(c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C22H23N5O3.ClH/c28-22(25-14-12-24(13-15-25)16-18-4-2-1-3-5-18)20-8-6-19(7-9-20)17-26-11-10-21(23-26)27(29)30;/h1-11H,12-17H2;1H/p-1
InChIKeyUZQQJUUVCVRKNY-UHFFFAOYSA-M
XLogP-0.20
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 5-0.20
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-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 75402169
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone
CID 114195848
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572747
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride (CID 53351503) is (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride is O=C(c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1.[Cl-].
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride?
The InChIKey is UZQQJUUVCVRKNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N5O3.ClH/c28-22(25-14-12-24(13-15-25)16-18-4-2-1-3-5-18)20-8-6-19(7-9-20)17-26-11-10-21(23-26)27(29)30;/h1-11H,12-17H2;1H/p-1.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride?
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride has a molecular weight of 440.91 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride is sourced from PubChem (CID 53351503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).