3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine

C13H21N5O2 — CID 114694420

IUPAC3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-9(2)17-13(12(18(19)20)10(3)16-17)15-8-11-4-6-14-7-5-11/h4,9,14-15H,5-8H2,1-3H3
InChIKeyUAWZQEHUDHGHJA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.01
Rot. Bonds5

About 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine

3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine (PubChem CID 114694420) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine
PubChem CID114694420
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-9(2)17-13(12(18(19)20)10(3)16-17)15-8-11-4-6-14-7-5-11/h4,9,14-15H,5-8H2,1-3H3
InChIKeyUAWZQEHUDHGHJA-UHFFFAOYSA-N
XLogP2.01
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
CID 107489215
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
N-(azetidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66188441
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
CID 107173655
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine (CID 114694420) is 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine is Cc1nn(C(C)C)c(NCC2=CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine?
The InChIKey is UAWZQEHUDHGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9(2)17-13(12(18(19)20)10(3)16-17)15-8-11-4-6-14-7-5-11/h4,9,14-15H,5-8H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine has a molecular weight of 279.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 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-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 114694420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).