3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline

C12H13ClN4O2 — CID 104835805

IUPAC3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
SMILESCC(Cn1cccn1)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-9(8-16-7-3-6-14-16)15-11-5-2-4-10(13)12(11)17(18)19/h2-7,9,15H,8H2,1H3
InChIKeyIZMUQMSTYUVKBG-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.95
Rot. Bonds5

About 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline

3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline (PubChem CID 104835805) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
PubChem CID104835805
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
SMILESCC(Cn1cccn1)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-9(8-16-7-3-6-14-16)15-11-5-2-4-10(13)12(11)17(18)19/h2-7,9,15H,8H2,1H3
InChIKeyIZMUQMSTYUVKBG-UHFFFAOYSA-N
XLogP2.95
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.95
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

4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
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CID 104835882
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-hydrazinyl-N-(1-imidazol-1-ylpropan-2-yl)-2-nitroaniline
CID 80896955
4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 104835675
6-chloro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)pyridin-2-amine
CID 113345983
6-hydrazinyl-5-nitro-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidin-4-amine
CID 80895976
5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 61461042
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61041075
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline?
The IUPAC name of 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline (CID 104835805) is 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline?
The canonical SMILES for 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline is CC(Cn1cccn1)Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline?
The InChIKey is IZMUQMSTYUVKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-9(8-16-7-3-6-14-16)15-11-5-2-4-10(13)12(11)17(18)19/h2-7,9,15H,8H2,1H3.
What are the key properties of 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline?
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline has a molecular weight of 280.72 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline is sourced from PubChem (CID 104835805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).