1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine

C12H19N5O2 — CID 107489215

IUPAC1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-9-11(17(18)19)12(16(2)15-9)14-8-5-10-3-6-13-7-4-10/h3,13-14H,4-8H2,1-2H3
InChIKeyQBRYPIDVKKTCSM-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.36
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine (PubChem CID 107489215) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
PubChem CID107489215
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-9-11(17(18)19)12(16(2)15-9)14-8-5-10-3-6-13-7-4-10/h3,13-14H,4-8H2,1-2H3
InChIKeyQBRYPIDVKKTCSM-UHFFFAOYSA-N
XLogP1.36
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.36
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

3-methyl-4-nitro-1-propan-2-yl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazol-5-amine
CID 114694420
1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 78955231
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine
CID 86788846
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine (CID 107489215) is 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine is Cc1nn(C)c(NCCC2=CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine?
The InChIKey is QBRYPIDVKKTCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-9-11(17(18)19)12(16(2)15-9)14-8-5-10-3-6-13-7-4-10/h3,13-14H,4-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine has a molecular weight of 265.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 107489215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).