4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane

C12H22N4O3 — CID 144940875

IUPAC4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane
SMILESCC.NC1CCC(O)(Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C10H16N4O3.C2H6/c11-8-1-3-10(15,4-2-8)7-13-6-9(5-12-13)14(16)17;1-2/h5-6,8,15H,1-4,7,11H2;1-2H3
InChIKeyKCVOTHKFDYHPFD-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.45
Rot. Bonds3

About 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane

4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane (PubChem CID 144940875) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane.

Molecular Properties

Compound Name4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane
PubChem CID144940875
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane
SMILESCC.NC1CCC(O)(Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C10H16N4O3.C2H6/c11-8-1-3-10(15,4-2-8)7-13-6-9(5-12-13)14(16)17;1-2/h5-6,8,15H,1-4,7,11H2;1-2H3
InChIKeyKCVOTHKFDYHPFD-UHFFFAOYSA-N
XLogP1.45
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane?
The IUPAC name of 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane (CID 144940875) is 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane.
What is the SMILES notation for 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane?
The canonical SMILES for 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane is CC.NC1CCC(O)(Cn2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane?
The InChIKey is KCVOTHKFDYHPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3.C2H6/c11-8-1-3-10(15,4-2-8)7-13-6-9(5-12-13)14(16)17;1-2/h5-6,8,15H,1-4,7,11H2;1-2H3.
What are the key properties of 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane?
4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane has a molecular weight of 270.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol;ethane is sourced from PubChem (CID 144940875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).