3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

C19H19N5O3 — CID 46521303

IUPAC3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H19N5O3/c25-19(10-11-20-17-8-4-5-9-18(17)24(26)27)21-12-15-13-22-23(14-15)16-6-2-1-3-7-16/h1-9,13-14,20H,10-12H2,(H,21,25)
InChIKeyBWDRPWOIJOBVKT-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.90
Rot. Bonds8

About 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 46521303) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID46521303
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H19N5O3/c25-19(10-11-20-17-8-4-5-9-18(17)24(26)27)21-12-15-13-22-23(14-15)16-6-2-1-3-7-16/h1-9,13-14,20H,10-12H2,(H,21,25)
InChIKeyBWDRPWOIJOBVKT-UHFFFAOYSA-N
XLogP2.90
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51328735
3-(cyclopropylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 61259059
5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]pentanamide
CID 43347095
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
CID 84589243
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (CID 46521303) is 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is BWDRPWOIJOBVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-19(10-11-20-17-8-4-5-9-18(17)24(26)27)21-12-15-13-22-23(14-15)16-6-2-1-3-7-16/h1-9,13-14,20H,10-12H2,(H,21,25).
What are the key properties of 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 365.39 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 46521303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).