2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline

C13H15ClN4O2 — CID 103571413

IUPAC2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C13H15ClN4O2/c1-2-5-17-9-10(8-16-17)7-15-13-6-11(18(19)20)3-4-12(13)14/h3-4,6,8-9,15H,2,5,7H2,1H3
InChIKeyLEUCWKNJGQYFKC-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.47
Rot. Bonds6

About 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline

2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103571413) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103571413
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C13H15ClN4O2/c1-2-5-17-9-10(8-16-17)7-15-13-6-11(18(19)20)3-4-12(13)14/h3-4,6,8-9,15H,2,5,7H2,1H3
InChIKeyLEUCWKNJGQYFKC-UHFFFAOYSA-N
XLogP3.47
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829004
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404
6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103880772
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103571413) is 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2cc([N+](=O)[O-])ccc2Cl)cn1.
What is the InChIKey of 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is LEUCWKNJGQYFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-2-5-17-9-10(8-16-17)7-15-13-6-11(18(19)20)3-4-12(13)14/h3-4,6,8-9,15H,2,5,7H2,1H3.
What are the key properties of 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 294.74 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103571413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).