(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone

C14H16ClN3O3 — CID 114670767

IUPAC(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1ccc(OC)cc1N
InChIInChI=1S/C14H16ClN3O3/c1-20-6-5-18-13(11(15)8-17-18)14(19)10-4-3-9(21-2)7-12(10)16/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyXQISTPOVHURCTC-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.00
Rot. Bonds6

About (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone

(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (PubChem CID 114670767) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
PubChem CID114670767
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1ccc(OC)cc1N
InChIInChI=1S/C14H16ClN3O3/c1-20-6-5-18-13(11(15)8-17-18)14(19)10-4-3-9(21-2)7-12(10)16/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyXQISTPOVHURCTC-UHFFFAOYSA-N
XLogP2.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-5-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 105135470
(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669775
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257
(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107537998
(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815340
1-benzothiophen-3-yl-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815310
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-ethylfuran-3-yl)methanone
CID 114104126
(3-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107957438
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 115815185
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The IUPAC name of (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (CID 114670767) is (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is COCCn1ncc(Cl)c1C(=O)c1ccc(OC)cc1N.
What is the InChIKey of (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The InChIKey is XQISTPOVHURCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-20-6-5-18-13(11(15)8-17-18)14(19)10-4-3-9(21-2)7-12(10)16/h3-4,7-8H,5-6,16H2,1-2H3.
What are the key properties of (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone has a molecular weight of 309.75 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 114670767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).