(Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride

C14H13ClFIN4O — CID 164718790

IUPAC(Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(=C\N)C(O)c1cc(C)nn1-c1ccc(F)cc1I
InChIInChI=1S/C14H13ClFIN4O/c1-7-4-12(13(22)9(6-18)14(15)19)21(20-7)11-3-2-8(16)5-10(11)17/h2-6,13,19,22H,18H2,1H3/b9-6-,19-14-
InChIKeyFGRSHAUGDLXVIS-MBWVDMOBSA-N
MW434.64 g/mol
LogP3.02
Rot. Bonds4

About (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride

(Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride (PubChem CID 164718790) has the molecular formula C14H13ClFIN4O and a molecular weight of 434.64 g/mol. Its IUPAC name is (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride
PubChem CID164718790
Molecular FormulaC14H13ClFIN4O
Molecular Weight434.64 g/mol
Exact Mass433.98
IUPAC Name(Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C(=C\N)C(O)c1cc(C)nn1-c1ccc(F)cc1I
InChIInChI=1S/C14H13ClFIN4O/c1-7-4-12(13(22)9(6-18)14(15)19)21(20-7)11-3-2-8(16)5-10(11)17/h2-6,13,19,22H,18H2,1H3/b9-6-,19-14-
InChIKeyFGRSHAUGDLXVIS-MBWVDMOBSA-N
XLogP3.02
TPSA87.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(Aminomethyl)phenyl]-5-Methyl-Pyrazol-3-Yl]methanol
CID 72193903
[1-(4-Fluorophenyl)-5-methylpyrazol-3-yl]methanol
CID 69410612
3-Amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol
CID 163798000
[2-[5-[3-Amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium
CID 163798001
(3-Chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
CID 164718846
(3-Ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
CID 164718888
[2-(4-Fluoro-2-iodophenyl)pyrazol-3-yl]methanol
CID 164719153
[2-(4-Fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
CID 164719380
5-[4-Amino-2-(4-fluoro-2-iodophenyl)imino-1-hydroxypent-3-enyl]-1-methylpyrazole-3-carbonitrile
CID 173982068
4-Amino-1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-fluoro-2-iodophenyl)iminopent-3-en-1-ol
CID 173982106
3-Amino-2-(ethyliminomethyl)-1-[2-[4-fluoro-2-(hydroxymethyl)phenyl]-5-methylpyrazol-3-yl]prop-2-en-1-ol
CID 173982325
[1-(2-Fluorophenyl)-5-methylpyrazol-3-yl]methanol
CID 82077260

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride (CID 164718790) is (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride is [H]/N=C(Cl)/C(=C\N)C(O)c1cc(C)nn1-c1ccc(F)cc1I.
What is the InChIKey of (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride?
The InChIKey is FGRSHAUGDLXVIS-MBWVDMOBSA-N. The full InChI is InChI=1S/C14H13ClFIN4O/c1-7-4-12(13(22)9(6-18)14(15)19)21(20-7)11-3-2-8(16)5-10(11)17/h2-6,13,19,22H,18H2,1H3/b9-6-,19-14-.
What are the key properties of (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride?
(Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride has a molecular weight of 434.64 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]prop-2-enimidoyl chloride is sourced from PubChem (CID 164718790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).