2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide

C16H21N5O3 — CID 99790565

IUPAC2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1c(C)nn(C)c1C
InChIInChI=1S/C16H21N5O3/c1-5-14(15-9(2)19-20(4)10(15)3)18-16(22)12-8-11(21(23)24)6-7-13(12)17/h6-8,14H,5,17H2,1-4H3,(H,18,22)/t14-/m1/s1
InChIKeyPHRMIYYVLXQEFU-CQSZACIVSA-N
MW331.38 g/mol
LogP2.41
Rot. Bonds5

About 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide

2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide (PubChem CID 99790565) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
PubChem CID99790565
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1c(C)nn(C)c1C
InChIInChI=1S/C16H21N5O3/c1-5-14(15-9(2)19-20(4)10(15)3)18-16(22)12-8-11(21(23)24)6-7-13(12)17/h6-8,14H,5,17H2,1-4H3,(H,18,22)/t14-/m1/s1
InChIKeyPHRMIYYVLXQEFU-CQSZACIVSA-N
XLogP2.41
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-methoxy-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
CID 95898801
2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
CID 129358451
2-amino-N-(2-methylpyrazol-3-yl)-5-nitrobenzamide
CID 62161256
2-[1-(1,3,5-trimethylpyrazol-4-yl)propylamino]acetamide
CID 86789477
2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
CID 133331811
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 64643080
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 86816344

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide?
The IUPAC name of 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide (CID 99790565) is 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide is CC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1c(C)nn(C)c1C.
What is the InChIKey of 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide?
The InChIKey is PHRMIYYVLXQEFU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-5-14(15-9(2)19-20(4)10(15)3)18-16(22)12-8-11(21(23)24)6-7-13(12)17/h6-8,14H,5,17H2,1-4H3,(H,18,22)/t14-/m1/s1.
What are the key properties of 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide?
2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide has a molecular weight of 331.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 99790565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).