N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine

C13H23N5O2 — CID 66017059

IUPACN-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
SMILESCNCC1CCN(c2c([N+](=O)[O-])c(C(C)C)nn2C)C1
InChIInChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(16(4)15-11)17-6-5-10(8-17)7-14-3/h9-10,14H,5-8H2,1-4H3
InChIKeyBDJCDMCMAQGVLW-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.50
Rot. Bonds5

About N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine

N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine (PubChem CID 66017059) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
PubChem CID66017059
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
SMILESCNCC1CCN(c2c([N+](=O)[O-])c(C(C)C)nn2C)C1
InChIInChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(16(4)15-11)17-6-5-10(8-17)7-14-3/h9-10,14H,5-8H2,1-4H3
InChIKeyBDJCDMCMAQGVLW-UHFFFAOYSA-N
XLogP1.50
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.50
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-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-amine
CID 115300788
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
CID 66019711
3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine
CID 66018750
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
CID 66018039
1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66019157
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 82812928
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688076
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
CID 66027192
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine (CID 66017059) is N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine is CNCC1CCN(c2c([N+](=O)[O-])c(C(C)C)nn2C)C1.
What is the InChIKey of N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is BDJCDMCMAQGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(16(4)15-11)17-6-5-10(8-17)7-14-3/h9-10,14H,5-8H2,1-4H3.
What are the key properties of N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine?
N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 281.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 66017059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).