1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol

C12H20N4O3 — CID 103079975

IUPAC1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
SMILESCn1cc([N+](=O)[O-])c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C12H20N4O3/c1-15-8-10(16(18)19)11(14-15)13-9-12(17)6-4-2-3-5-7-12/h8,17H,2-7,9H2,1H3,(H,13,14)
InChIKeyXKWXUACMNMAJFU-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.83
Rot. Bonds4

About 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol

1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 103079975) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
PubChem CID103079975
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
SMILESCn1cc([N+](=O)[O-])c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C12H20N4O3/c1-15-8-10(16(18)19)11(14-15)13-9-12(17)6-4-2-3-5-7-12/h8,17H,2-7,9H2,1H3,(H,13,14)
InChIKeyXKWXUACMNMAJFU-UHFFFAOYSA-N
XLogP1.83
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.83
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 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol (CID 103079975) is 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol is Cn1cc([N+](=O)[O-])c(NCC2(O)CCCCCC2)n1.
What is the InChIKey of 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is XKWXUACMNMAJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-15-8-10(16(18)19)11(14-15)13-9-12(17)6-4-2-3-5-7-12/h8,17H,2-7,9H2,1H3,(H,13,14).
What are the key properties of 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol?
1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 103079975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).