3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid

C18H14IN3O3 — CID 11155072

IUPAC3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2cccc(I)c2)c1N
InChIInChI=1S/C18H14IN3O3/c1-10-5-6-12(18(24)25)8-15(10)22-17(20)14(9-21-22)16(23)11-3-2-4-13(19)7-11/h2-9H,20H2,1H3,(H,24,25)
InChIKeyDJYMSGHZFKZMCM-UHFFFAOYSA-N
MW447.23 g/mol
LogP3.30
Rot. Bonds4

About 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid

3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid (PubChem CID 11155072) has the molecular formula C18H14IN3O3 and a molecular weight of 447.23 g/mol. Its IUPAC name is 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid
PubChem CID11155072
Molecular FormulaC18H14IN3O3
Molecular Weight447.23 g/mol
Exact Mass447.01
IUPAC Name3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2cccc(I)c2)c1N
InChIInChI=1S/C18H14IN3O3/c1-10-5-6-12(18(24)25)8-15(10)22-17(20)14(9-21-22)16(23)11-3-2-4-13(19)7-11/h2-9H,20H2,1H3,(H,24,25)
InChIKeyDJYMSGHZFKZMCM-UHFFFAOYSA-N
XLogP3.30
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid (CID 11155072) is 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2cccc(I)c2)c1N.
What is the InChIKey of 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid?
The InChIKey is DJYMSGHZFKZMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O3/c1-10-5-6-12(18(24)25)8-15(10)22-17(20)14(9-21-22)16(23)11-3-2-4-13(19)7-11/h2-9H,20H2,1H3,(H,24,25).
What are the key properties of 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid?
3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid has a molecular weight of 447.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(3-iodobenzoyl)pyrazol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 11155072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).