2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone

C16H25N5O3 — CID 56822843

IUPAC2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H25N5O3/c22-16(10-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-20-12-15(11-17-20)21(23)24/h11-12,14H,1-10,13H2
InChIKeyYQNCSZJPDJPMSU-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.86
Rot. Bonds5

About 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone

2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 56822843) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone
PubChem CID56822843
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H25N5O3/c22-16(10-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-20-12-15(11-17-20)21(23)24/h11-12,14H,1-10,13H2
InChIKeyYQNCSZJPDJPMSU-UHFFFAOYSA-N
XLogP1.86
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.86
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

2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55861475
1-[(4-nitropyrazol-1-yl)methyl]-4-pyridin-2-ylpiperazine
CID 22199411
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate
CID 55681402
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 37301489
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone (CID 56822843) is 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is YQNCSZJPDJPMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c22-16(10-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-20-12-15(11-17-20)21(23)24/h11-12,14H,1-10,13H2.
What are the key properties of 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone?
2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56822843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).