N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine

C14H24N4O3 — CID 66017620

IUPACN-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCCOC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-10(2)12-13(18(19)20)14(17(3)16-12)15-8-9-21-11-6-4-5-7-11/h10-11,15H,4-9H2,1-3H3
InChIKeyPEKIONLELXKNOQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.82
Rot. Bonds7

About N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine

N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 66017620) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID66017620
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC NameN-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCCOC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-10(2)12-13(18(19)20)14(17(3)16-12)15-8-9-21-11-6-4-5-7-11/h10-11,15H,4-9H2,1-3H3
InChIKeyPEKIONLELXKNOQ-UHFFFAOYSA-N
XLogP2.82
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-propan-2-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
CID 66012728
3-ethyl-1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 66014014
1-methyl-4-nitro-3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 66017493
1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 66017816
1-methyl-4-nitro-3-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
CID 66018203
1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 66018757
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 103081299
3-[(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520
1,1,1-Trifluoro-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-2-ol
CID 105647061
1,1,1-Trifluoro-3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propan-2-ol
CID 105647302
3-[(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1-difluoropropan-2-ol
CID 105647458
1,1-Difluoro-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-2-ol
CID 105647673

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 66017620) is N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is CC(C)c1nn(C)c(NCCOC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The InChIKey is PEKIONLELXKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)12-13(18(19)20)14(17(3)16-12)15-8-9-21-11-6-4-5-7-11/h10-11,15H,4-9H2,1-3H3.
What are the key properties of N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 296.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66017620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).