N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

C14H22N4O2 — CID 106177696

IUPACN-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCCC2=CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-3-6-12-13(18(19)20)14(17(2)16-12)15-10-9-11-7-4-5-8-11/h7,15H,3-6,8-10H2,1-2H3
InChIKeyYKRUQAYCFLHGGY-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.19
Rot. Bonds7

About N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 106177696) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID106177696
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCCC2=CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-3-6-12-13(18(19)20)14(17(2)16-12)15-10-9-11-7-4-5-8-11/h7,15H,3-6,8-10H2,1-2H3
InChIKeyYKRUQAYCFLHGGY-UHFFFAOYSA-N
XLogP3.19
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 106177711
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
CID 107489215
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 106177696) is N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NCCC2=CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is YKRUQAYCFLHGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-6-12-13(18(19)20)14(17(2)16-12)15-10-9-11-7-4-5-8-11/h7,15H,3-6,8-10H2,1-2H3.
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 278.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 106177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).