(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate

C14H16ClN3O3 — CID 104784217

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(Cl)c(C)nn2C)ccc1N
InChIInChI=1S/C14H16ClN3O3/c1-8-13(15)11(18(2)17-8)7-21-14(19)9-4-5-10(16)12(6-9)20-3/h4-6H,7,16H2,1-3H3
InChIKeyTXVYMXYYNYKGJS-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.33
Rot. Bonds4

About (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate

(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate (PubChem CID 104784217) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
PubChem CID104784217
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(Cl)c(C)nn2C)ccc1N
InChIInChI=1S/C14H16ClN3O3/c1-8-13(15)11(18(2)17-8)7-21-14(19)9-4-5-10(16)12(6-9)20-3/h4-6H,7,16H2,1-3H3
InChIKeyTXVYMXYYNYKGJS-UHFFFAOYSA-N
XLogP2.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114979303
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79588486
ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate
CID 82778841
4-amino-3-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 104783069
methyl 4-amino-3-methoxybenzoate
CID 602411
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
(5-chloro-1-methylimidazol-2-yl)methyl 3,4-dimethoxybenzoate
CID 46538283
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline
CID 81207467
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
CID 104808534
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790359

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate (CID 104784217) is (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCc2c(Cl)c(C)nn2C)ccc1N.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate?
The InChIKey is TXVYMXYYNYKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-8-13(15)11(18(2)17-8)7-21-14(19)9-4-5-10(16)12(6-9)20-3/h4-6H,7,16H2,1-3H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate?
(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate has a molecular weight of 309.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104784217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).