(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate

C17H15BrN6O4 — CID 86697451

IUPAC(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccn3ncc(Br)c3n2)CC1
InChIInChI=1S/C17H15BrN6O4/c18-14-11-19-23-6-5-15(20-16(14)23)21-7-9-22(10-8-21)17(25)28-13-3-1-12(2-4-13)24(26)27/h1-6,11H,7-10H2
InChIKeySYPMKGOUMIPKJC-UHFFFAOYSA-N
MW447.25 g/mol
LogP2.72
Rot. Bonds3

About (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate

(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate (PubChem CID 86697451) has the molecular formula C17H15BrN6O4 and a molecular weight of 447.25 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate
PubChem CID86697451
Molecular FormulaC17H15BrN6O4
Molecular Weight447.25 g/mol
Exact Mass446.03
IUPAC Name(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccn3ncc(Br)c3n2)CC1
InChIInChI=1S/C17H15BrN6O4/c18-14-11-19-23-6-5-15(20-16(14)23)21-7-9-22(10-8-21)17(25)28-13-3-1-12(2-4-13)24(26)27/h1-6,11H,7-10H2
InChIKeySYPMKGOUMIPKJC-UHFFFAOYSA-N
XLogP2.72
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118038069
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175761276
(4-nitrophenyl) 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate
CID 2796146
1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 158621438
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate (CID 86697451) is (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccn3ncc(Br)c3n2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate?
The InChIKey is SYPMKGOUMIPKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O4/c18-14-11-19-23-6-5-15(20-16(14)23)21-7-9-22(10-8-21)17(25)28-13-3-1-12(2-4-13)24(26)27/h1-6,11H,7-10H2.
What are the key properties of (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate?
(4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate has a molecular weight of 447.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 86697451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).