N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide

C14H16IN3O2 — CID 89346839

IUPACN-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide
SMILESCCc1c(Oc2cccc(CI)c2)n[nH]c1CNC=O
InChIInChI=1S/C14H16IN3O2/c1-2-12-13(8-16-9-19)17-18-14(12)20-11-5-3-4-10(6-11)7-15/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyPVPNIFLTWMRBSA-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.95
Rot. Bonds7

About N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide

N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide (PubChem CID 89346839) has the molecular formula C14H16IN3O2 and a molecular weight of 385.21 g/mol. Its IUPAC name is N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide
PubChem CID89346839
Molecular FormulaC14H16IN3O2
Molecular Weight385.21 g/mol
Exact Mass385.03
IUPAC NameN-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide
SMILESCCc1c(Oc2cccc(CI)c2)n[nH]c1CNC=O
InChIInChI=1S/C14H16IN3O2/c1-2-12-13(8-16-9-19)17-18-14(12)20-11-5-3-4-10(6-11)7-15/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyPVPNIFLTWMRBSA-UHFFFAOYSA-N
XLogP2.95
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methylurea
CID 89346794
N-[[2-(3-ethylphenoxy)-4,6-dimethyl-3-pyridinyl]methyl]ethanamine
CID 62296699
[3-(6-amino-5-ethylpyrimidin-4-yl)oxyphenyl]methanol
CID 80872602
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
[5,6-diethyl-3-(3-ethylphenoxy)pyridazin-4-yl]methanamine
CID 80508307
2-(3-ethylphenoxy)quinoline-3-carbaldehyde
CID 28951558
6-[3-(hydroxymethyl)phenoxy]-5-methylpyridine-3-carbaldehyde
CID 80631507
5-ethyl-6-[3-(methoxymethyl)phenoxy]-N-methylpyrimidin-4-amine
CID 80876118
2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine
CID 114044199
N-[[2-(3-ethylphenoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62297749
1-[5-bromo-2-(3-ethylphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 62297750
N-[[3-(3-ethylphenoxy)phenyl]methyl]propan-2-amine
CID 63943086

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide?
The IUPAC name of N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide (CID 89346839) is N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide.
What is the SMILES notation for N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide?
The canonical SMILES for N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide is CCc1c(Oc2cccc(CI)c2)n[nH]c1CNC=O.
What is the InChIKey of N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide?
The InChIKey is PVPNIFLTWMRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O2/c1-2-12-13(8-16-9-19)17-18-14(12)20-11-5-3-4-10(6-11)7-15/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide?
N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide has a molecular weight of 385.21 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-3-[3-(iodomethyl)phenoxy]-1H-pyrazol-5-yl]methyl]formamide is sourced from PubChem (CID 89346839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).