(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one

C20H27N5O4 — CID 100851124

IUPAC(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one
SMILESCC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1
InChIInChI=1S/C20H27N5O4/c1-5-16(21-19-18(25(27)28)14(3)22-23(19)4)20(26)24-11-13(2)29-17(12-24)15-9-7-6-8-10-15/h6-10,13,16-17,21H,5,11-12H2,1-4H3/t13-,16-,17+/m0/s1
InChIKeyBQGTWXFEMJVWKM-RRQGHBQHSA-N
MW401.47 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one

(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one (PubChem CID 100851124) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one
PubChem CID100851124
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one
SMILESCC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1
InChIInChI=1S/C20H27N5O4/c1-5-16(21-19-18(25(27)28)14(3)22-23(19)4)20(26)24-11-13(2)29-17(12-24)15-9-7-6-8-10-15/h6-10,13,16-17,21H,5,11-12H2,1-4H3/t13-,16-,17+/m0/s1
InChIKeyBQGTWXFEMJVWKM-RRQGHBQHSA-N
XLogP2.82
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.82
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 (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one?
The IUPAC name of (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one (CID 100851124) is (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one.
What is the SMILES notation for (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one?
The canonical SMILES for (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one is CC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one?
The InChIKey is BQGTWXFEMJVWKM-RRQGHBQHSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-5-16(21-19-18(25(27)28)14(3)22-23(19)4)20(26)24-11-13(2)29-17(12-24)15-9-7-6-8-10-15/h6-10,13,16-17,21H,5,11-12H2,1-4H3/t13-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one?
(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one has a molecular weight of 401.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one is sourced from PubChem (CID 100851124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).