1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine

C13H23N5O3 — CID 96527248

IUPAC1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC[C@H](C)N2CCOC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-9(17-5-6-21-8-10(17)2)7-14-13-12(18(19)20)11(3)15-16(13)4/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyYAMKWBNXDRIVPK-UWVGGRQHSA-N
MW297.36 g/mol
LogP1.16
Rot. Bonds5

About 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine

1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine (PubChem CID 96527248) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
PubChem CID96527248
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC[C@H](C)N2CCOC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-9(17-5-6-21-8-10(17)2)7-14-13-12(18(19)20)11(3)15-16(13)4/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyYAMKWBNXDRIVPK-UWVGGRQHSA-N
XLogP1.16
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine (CID 96527248) is 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine is Cc1nn(C)c(NC[C@H](C)N2CCOC[C@@H]2C)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine?
The InChIKey is YAMKWBNXDRIVPK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9(17-5-6-21-8-10(17)2)7-14-13-12(18(19)20)11(3)15-16(13)4/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine has a molecular weight of 297.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 96527248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).