3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine

C15H20N4O2 — CID 62719112

IUPAC3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1cnn(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H20N4O2/c1-12(2)16-8-4-5-13-10-17-18(11-13)14-6-3-7-15(9-14)19(20)21/h3,6-7,9-12,16H,4-5,8H2,1-2H3
InChIKeyDLBXOMCLSBBGEU-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.71
Rot. Bonds7

About 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine

3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 62719112) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
PubChem CID62719112
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1cnn(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H20N4O2/c1-12(2)16-8-4-5-13-10-17-18(11-13)14-6-3-7-15(9-14)19(20)21/h3,6-7,9-12,16H,4-5,8H2,1-2H3
InChIKeyDLBXOMCLSBBGEU-UHFFFAOYSA-N
XLogP2.71
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718
N-methyl-3-[1-(4-nitrophenyl)pyrazol-4-yl]propan-1-amine
CID 62718939
CID 154687621
CID 154687621
4-fluoro-1-(3-nitrophenyl)pyrazole
CID 134957783
3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60849764
(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
CID 134000558
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62341856
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
N-[3-[1-(3-bromophenyl)pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 62719146
3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62719469
3-[1-(3-chlorophenyl)pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 62719108

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine (CID 62719112) is 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1cnn(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is DLBXOMCLSBBGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12(2)16-8-4-5-13-10-17-18(11-13)14-6-3-7-15(9-14)19(20)21/h3,6-7,9-12,16H,4-5,8H2,1-2H3.
What are the key properties of 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 288.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62719112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).