2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid

C14H14ClIN2O3 — CID 82991140

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid
SMILESCCn1nc(C)c(Cl)c1COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H14ClIN2O3/c1-3-18-11(13(15)8(2)17-18)7-21-12-5-4-9(16)6-10(12)14(19)20/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyLHQRSFFGKXYMTG-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.75
Rot. Bonds5

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid (PubChem CID 82991140) has the molecular formula C14H14ClIN2O3 and a molecular weight of 420.63 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid
PubChem CID82991140
Molecular FormulaC14H14ClIN2O3
Molecular Weight420.63 g/mol
Exact Mass419.97
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid
SMILESCCn1nc(C)c(Cl)c1COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H14ClIN2O3/c1-3-18-11(13(15)8(2)17-18)7-21-12-5-4-9(16)6-10(12)14(19)20/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyLHQRSFFGKXYMTG-UHFFFAOYSA-N
XLogP3.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-6-methylpyridine
CID 79168716
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid
CID 82995560
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]thiophene-2-carboxylic acid
CID 66438891
(1S)-1-[4-bromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 102949064
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
(1S)-1-[5-chloro-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025743
5-iodo-2-propoxybenzoic acid
CID 10804556
4-chloro-1-ethyl-3-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole
CID 80999468
5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79869025
5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82995712
2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
CID 45417991
5-iodo-2-pentoxybenzoic acid
CID 82996012

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid (CID 82991140) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid is CCn1nc(C)c(Cl)c1COc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid?
The InChIKey is LHQRSFFGKXYMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O3/c1-3-18-11(13(15)8(2)17-18)7-21-12-5-4-9(16)6-10(12)14(19)20/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid has a molecular weight of 420.63 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-iodobenzoic acid is sourced from PubChem (CID 82991140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).