5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline

C14H17ClN4O2 — CID 114537549

IUPAC5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline
SMILESCc1cc(C)n(CCCNc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H17ClN4O2/c1-10-8-11(2)18(17-10)7-3-6-16-13-9-12(15)4-5-14(13)19(20)21/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyXSYQTYLDCMJROW-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.56
Rot. Bonds6

About 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline

5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline (PubChem CID 114537549) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline
PubChem CID114537549
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline
SMILESCc1cc(C)n(CCCNc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H17ClN4O2/c1-10-8-11(2)18(17-10)7-3-6-16-13-9-12(15)4-5-14(13)19(20)21/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyXSYQTYLDCMJROW-UHFFFAOYSA-N
XLogP3.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitropyridin-4-amine
CID 47092350
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-nitro-1H-pyrazol-5-amine
CID 4767618
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111279390
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-5-nitroaniline
CID 114537666
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
CID 115574138
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline (CID 114537549) is 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline is Cc1cc(C)n(CCCNc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline?
The InChIKey is XSYQTYLDCMJROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-10-8-11(2)18(17-10)7-3-6-16-13-9-12(15)4-5-14(13)19(20)21/h4-5,8-9,16H,3,6-7H2,1-2H3.
What are the key properties of 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline?
5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline has a molecular weight of 308.77 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 114537549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).