[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone

C16H10F2IN3O — CID 70100643

IUPAC[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(I)c1
InChIInChI=1S/C16H10F2IN3O/c17-9-4-5-11(12(18)7-9)14-13(16(20)22-21-14)15(23)8-2-1-3-10(19)6-8/h1-7H,(H3,20,21,22)
InChIKeyHSBDWDIBSSWPNH-UHFFFAOYSA-N
MW425.18 g/mol
LogP3.77
Rot. Bonds3

About [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone

[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone (PubChem CID 70100643) has the molecular formula C16H10F2IN3O and a molecular weight of 425.18 g/mol. Its IUPAC name is [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone
PubChem CID70100643
Molecular FormulaC16H10F2IN3O
Molecular Weight425.18 g/mol
Exact Mass424.98
IUPAC Name[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(I)c1
InChIInChI=1S/C16H10F2IN3O/c17-9-4-5-11(12(18)7-9)14-13(16(20)22-21-14)15(23)8-2-1-3-10(19)6-8/h1-7H,(H3,20,21,22)
InChIKeyHSBDWDIBSSWPNH-UHFFFAOYSA-N
XLogP3.77
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 53.77
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

Ketone, 4-amino-5-phenyl-3-pyrazolyl phenyl
CID 13303395
(5-methyl-3-phenyl-1H-pyrazol-4-yl)-phenylmethanone
CID 10777890
3-amino-5-phenyl-1H-pyrazole-4-carboxamide
CID 14775202
3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbohydrazide
CID 3592853
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethanone
CID 15451927
1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone
CID 22616285
[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 24861476
1-[3-(3-fluorophenyl)-5-phenyl-1H-pyrazol-4-yl]ethanone
CID 54513158
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethyl]phenyl]methanone
CID 67013209
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 67014080
2-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]ethenesulfonamide
CID 67014428
[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-phenylmethanone
CID 67205426

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone?
The IUPAC name of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone (CID 70100643) is [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone is Nc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(I)c1.
What is the InChIKey of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone?
The InChIKey is HSBDWDIBSSWPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2IN3O/c17-9-4-5-11(12(18)7-9)14-13(16(20)22-21-14)15(23)8-2-1-3-10(19)6-8/h1-7H,(H3,20,21,22).
What are the key properties of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone?
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone has a molecular weight of 425.18 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 70100643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).