4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine

C10H9FIN5O2 — CID 79529878

IUPAC4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9FIN5O2/c11-6-1-8(9(17(18)19)2-7(6)12)14-3-5-4-15-16-10(5)13/h1-2,4,14H,3H2,(H3,13,15,16)
InChIKeyOPVIEEZBRQTFMB-UHFFFAOYSA-N
MW377.12 g/mol
LogP2.26
Rot. Bonds4

About 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine

4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine (PubChem CID 79529878) has the molecular formula C10H9FIN5O2 and a molecular weight of 377.12 g/mol. Its IUPAC name is 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
PubChem CID79529878
Molecular FormulaC10H9FIN5O2
Molecular Weight377.12 g/mol
Exact Mass376.98
IUPAC Name4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9FIN5O2/c11-6-1-8(9(17(18)19)2-7(6)12)14-3-5-4-15-16-10(5)13/h1-2,4,14H,3H2,(H3,13,15,16)
InChIKeyOPVIEEZBRQTFMB-UHFFFAOYSA-N
XLogP2.26
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 52.26
H-Bond Donors ≤ 53
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-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 79531329
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 66099465

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine (CID 79529878) is 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1CNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine?
The InChIKey is OPVIEEZBRQTFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FIN5O2/c11-6-1-8(9(17(18)19)2-7(6)12)14-3-5-4-15-16-10(5)13/h1-2,4,14H,3H2,(H3,13,15,16).
What are the key properties of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine?
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine has a molecular weight of 377.12 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 79529878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).