N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C13H21N5O2 — CID 60858148

IUPACN-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCN(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-9-12(18(19)20)13(16(2)15-9)14-7-10-5-6-17(8-10)11-3-4-11/h10-11,14H,3-8H2,1-2H3
InChIKeyNKLZFXSSDLMVGO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds5

About N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 60858148) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID60858148
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCN(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-9-12(18(19)20)13(16(2)15-9)14-7-10-5-6-17(8-10)11-3-4-11/h10-11,14H,3-8H2,1-2H3
InChIKeyNKLZFXSSDLMVGO-UHFFFAOYSA-N
XLogP1.53
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
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

N-[(4-ethylcyclohexyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60972503
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757160
1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
N-(1-cyclopropylpyrrolidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66026956
1-ethyl-3-methyl-4-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazol-5-amine
CID 66011033
N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 99836739
N-[(4-ethylmorpholin-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 115619052
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-4-amine
CID 54926983
1,3-dimethyl-N-[(1-methylcyclopropyl)methyl]-4-nitropyrazol-5-amine
CID 103724978
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 60858148) is N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCC2CCN(C3CC3)C2)c1[N+](=O)[O-].
What is the InChIKey of N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is NKLZFXSSDLMVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9-12(18(19)20)13(16(2)15-9)14-7-10-5-6-17(8-10)11-3-4-11/h10-11,14H,3-8H2,1-2H3.
What are the key properties of N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 279.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 60858148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).