N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine

C11H11IN4O2 — CID 114253810

IUPACN-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine
SMILESCc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)nn1C
InChIInChI=1S/C11H11IN4O2/c1-7-5-11(14-15(7)2)13-8-3-4-10(16(17)18)9(12)6-8/h3-6H,1-2H3,(H,13,14)
InChIKeyNQNWIKVBBQRIBI-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.98
Rot. Bonds3

About N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine

N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine (PubChem CID 114253810) has the molecular formula C11H11IN4O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine.

Molecular Properties

Compound NameN-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine
PubChem CID114253810
Molecular FormulaC11H11IN4O2
Molecular Weight358.14 g/mol
Exact Mass357.99
IUPAC NameN-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine
SMILESCc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)nn1C
InChIInChI=1S/C11H11IN4O2/c1-7-5-11(14-15(7)2)13-8-3-4-10(16(17)18)9(12)6-8/h3-6H,1-2H3,(H,13,14)
InChIKeyNQNWIKVBBQRIBI-UHFFFAOYSA-N
XLogP2.98
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
CID 107576779
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
1,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 133423152
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948
N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
CID 114256275
methyl (E)-3-[4-[(1,5-dimethylpyrazol-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133423198
2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
CID 106494562
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
3-iodo-N-(1-methylcyclopropyl)-4-nitroaniline
CID 106493352
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine?
The IUPAC name of N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine (CID 114253810) is N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine.
What is the SMILES notation for N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine?
The canonical SMILES for N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine is Cc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)nn1C.
What is the InChIKey of N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine?
The InChIKey is NQNWIKVBBQRIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2/c1-7-5-11(14-15(7)2)13-8-3-4-10(16(17)18)9(12)6-8/h3-6H,1-2H3,(H,13,14).
What are the key properties of N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine?
N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine has a molecular weight of 358.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine is sourced from PubChem (CID 114253810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).