(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C17H20ClN5O3 — CID 19333865

IUPAC(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20ClN5O3/c1-12-14(10-20(2)19-12)11-21-5-7-22(8-6-21)17(24)13-3-4-15(18)16(9-13)23(25)26/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyXURICUYMVYCQAB-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.25
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19333865) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19333865
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20ClN5O3/c1-12-14(10-20(2)19-12)11-21-5-7-22(8-6-21)17(24)13-3-4-15(18)16(9-13)23(25)26/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyXURICUYMVYCQAB-UHFFFAOYSA-N
XLogP2.25
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.25
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-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572373
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333737
(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571420
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333727
N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199905
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19333707
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19333865) is (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is XURICUYMVYCQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-12-14(10-20(2)19-12)11-21-5-7-22(8-6-21)17(24)13-3-4-15(18)16(9-13)23(25)26/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 377.83 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19333865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).