(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C18H22ClN5O3 — CID 19572373

IUPAC(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c(C)n1
InChIInChI=1S/C18H22ClN5O3/c1-3-23-12-15(13(2)20-23)11-21-6-8-22(9-7-21)18(25)14-4-5-16(19)17(10-14)24(26)27/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyRTCLZQWMWSWDAU-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.73
Rot. Bonds5

About (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19572373) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19572373
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c(C)n1
InChIInChI=1S/C18H22ClN5O3/c1-3-23-12-15(13(2)20-23)11-21-6-8-22(9-7-21)18(25)14-4-5-16(19)17(10-14)24(26)27/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyRTCLZQWMWSWDAU-UHFFFAOYSA-N
XLogP2.73
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.73
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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572286
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572291
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571420
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
N-(3-chlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 19293600
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333949
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 19478097
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 19333939
N-(3,4-dichlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293335

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19572373) is (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c(C)n1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is RTCLZQWMWSWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-3-23-12-15(13(2)20-23)11-21-6-8-22(9-7-21)18(25)14-4-5-16(19)17(10-14)24(26)27/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 391.86 g/mol, XLogP of 2.73, 5 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-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19572373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).