5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine

C16H13ClIN3O — CID 3298518

IUPAC5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2ccc(OCc3ccccc3)cc2Cl)c1I
InChIInChI=1S/C16H13ClIN3O/c17-13-8-11(22-9-10-4-2-1-3-5-10)6-7-12(13)15-14(18)16(19)21-20-15/h1-8H,9H2,(H3,19,20,21)
InChIKeyBIYZKNRDRSFZLF-UHFFFAOYSA-N
MW425.66 g/mol
LogP4.50
Rot. Bonds4

About 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine

5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (PubChem CID 3298518) has the molecular formula C16H13ClIN3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
PubChem CID3298518
Molecular FormulaC16H13ClIN3O
Molecular Weight425.66 g/mol
Exact Mass424.98
IUPAC Name5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2ccc(OCc3ccccc3)cc2Cl)c1I
InChIInChI=1S/C16H13ClIN3O/c17-13-8-11(22-9-10-4-2-1-3-5-10)6-7-12(13)15-14(18)16(19)21-20-15/h1-8H,9H2,(H3,19,20,21)
InChIKeyBIYZKNRDRSFZLF-UHFFFAOYSA-N
XLogP4.50
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 3932194
4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine
CID 140679186
5-(4-ethoxynaphthalen-1-yl)-4-iodo-1H-pyrazol-3-amine
CID 3294340
6-[(3-chlorophenyl)methoxy]-1H-indazol-3-amine
CID 126696122
2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 42865737
5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-amine
CID 3707491
5-(2,5-dimethoxy-4-phenylphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3600901
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
6-phenylmethoxy-3H-isoindol-1-amine
CID 160873033
2-(aminomethyl)-4-phenylmethoxyaniline
CID 156839624
3-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazol-5-amine
CID 3332846
4-chloro-6-phenylmethoxyquinolin-3-amine
CID 102614162

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The IUPAC name of 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (CID 3298518) is 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The canonical SMILES for 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is Nc1n[nH]c(-c2ccc(OCc3ccccc3)cc2Cl)c1I.
What is the InChIKey of 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The InChIKey is BIYZKNRDRSFZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3O/c17-13-8-11(22-9-10-4-2-1-3-5-10)6-7-12(13)15-14(18)16(19)21-20-15/h1-8H,9H2,(H3,19,20,21).
What are the key properties of 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine has a molecular weight of 425.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is sourced from PubChem (CID 3298518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).