3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile

C13H21N5O2 — CID 66016667

IUPAC3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile
SMILESCCCc1nn(C)c(N(CCC#N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-5-7-11-12(18(19)20)13(16(4)15-11)17(10(2)3)9-6-8-14/h10H,5-7,9H2,1-4H3
InChIKeyNYTDXTYIABKQIL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds7

About 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile

3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile (PubChem CID 66016667) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile
PubChem CID66016667
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile
SMILESCCCc1nn(C)c(N(CCC#N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-5-7-11-12(18(19)20)13(16(4)15-11)17(10(2)3)9-6-8-14/h10H,5-7,9H2,1-4H3
InChIKeyNYTDXTYIABKQIL-UHFFFAOYSA-N
XLogP2.41
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
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'}

Analyze 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 66016278
3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile
CID 66016484
2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
CID 66014095
2-[cyclopropyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017329
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
CID 66012520
2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile
CID 66016672
1-methyl-4-nitro-N,3-dipropyl-N-pyrrolidin-3-ylpyrazol-5-amine
CID 66018288
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
CID 66017358

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile (CID 66016667) is 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile is CCCc1nn(C)c(N(CCC#N)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is NYTDXTYIABKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-7-11-12(18(19)20)13(16(4)15-11)17(10(2)3)9-6-8-14/h10H,5-7,9H2,1-4H3.
What are the key properties of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile?
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 279.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 66016667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).