3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine

C13H23N5O2 — CID 66028892

IUPAC3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCCN2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-10(2)17-13(12(18(19)20)11(3)15-17)14-6-9-16-7-4-5-8-16/h10,14H,4-9H2,1-3H3
InChIKeyAWQKYWSHSVILQJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.19
Rot. Bonds6

About 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine

3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine (PubChem CID 66028892) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
PubChem CID66028892
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCCN2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-10(2)17-13(12(18(19)20)11(3)15-17)14-6-9-16-7-4-5-8-16/h10,14H,4-9H2,1-3H3
InChIKeyAWQKYWSHSVILQJ-UHFFFAOYSA-N
XLogP2.19
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
5-N-[2-(azepan-1-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027942
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
1,3-dimethyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyrazol-5-amine
CID 62992662
3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029272
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine (CID 66028892) is 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine is Cc1nn(C(C)C)c(NCCN2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine?
The InChIKey is AWQKYWSHSVILQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-10(2)17-13(12(18(19)20)11(3)15-17)14-6-9-16-7-4-5-8-16/h10,14H,4-9H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine is sourced from PubChem (CID 66028892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).