3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one

C17H18BrCl2N5O3 — CID 19560206

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H18BrCl2N5O3/c18-13-11-24(21-17(13)25(27)28)5-4-16(26)23-8-6-22(7-9-23)10-12-14(19)2-1-3-15(12)20/h1-3,11H,4-10H2
InChIKeyRCUFHOPJRJJMFV-UHFFFAOYSA-N
MW491.17 g/mol
LogP3.60
Rot. Bonds6

About 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one

3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560206) has the molecular formula C17H18BrCl2N5O3 and a molecular weight of 491.17 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560206
Molecular FormulaC17H18BrCl2N5O3
Molecular Weight491.17 g/mol
Exact Mass489.00
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H18BrCl2N5O3/c18-13-11-24(21-17(13)25(27)28)5-4-16(26)23-8-6-22(7-9-23)10-12-14(19)2-1-3-15(12)20/h1-3,11H,4-10H2
InChIKeyRCUFHOPJRJJMFV-UHFFFAOYSA-N
XLogP3.60
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.17
LogP ≤ 53.60
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

3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560111
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19560216
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536375

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560206) is 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one is O=C(CCn1cc(Br)c([N+](=O)[O-])n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is RCUFHOPJRJJMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl2N5O3/c18-13-11-24(21-17(13)25(27)28)5-4-16(26)23-8-6-22(7-9-23)10-12-14(19)2-1-3-15(12)20/h1-3,11H,4-10H2.
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 491.17 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).