N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline

C15H20N4O3 — CID 97217982

IUPACN-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(N[C@@H](C)Cn2nc(C)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-10-7-12(3)18(17-10)9-11(2)16-13-5-6-14(19(20)21)15(8-13)22-4/h5-8,11,16H,9H2,1-4H3/t11-/m0/s1
InChIKeyMWFBRKSYTSMWRC-NSHDSACASA-N
MW304.35 g/mol
LogP2.92
Rot. Bonds6

About N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline

N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline (PubChem CID 97217982) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
PubChem CID97217982
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(N[C@@H](C)Cn2nc(C)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-10-7-12(3)18(17-10)9-11(2)16-13-5-6-14(19(20)21)15(8-13)22-4/h5-8,11,16H,9H2,1-4H3/t11-/m0/s1
InChIKeyMWFBRKSYTSMWRC-NSHDSACASA-N
XLogP2.92
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 75374087
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
CID 63671824
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79106267
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 63669987
4-[[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide
CID 95722888

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline (CID 97217982) is N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline is COc1cc(N[C@@H](C)Cn2nc(C)cc2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline?
The InChIKey is MWFBRKSYTSMWRC-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O3/c1-10-7-12(3)18(17-10)9-11(2)16-13-5-6-14(19(20)21)15(8-13)22-4/h5-8,11,16H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline?
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline has a molecular weight of 304.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 97217982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).