methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate

C14H16ClN3O3 — CID 168638171

IUPACmethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(NCC(O)CCl)c1
InChIInChI=1S/C14H16ClN3O3/c1-21-14(20)10-3-4-13(18-6-2-5-17-18)12(7-10)16-9-11(19)8-15/h2-7,11,16,19H,8-9H2,1H3
InChIKeyPGWQIHIHYHUSCQ-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.67
Rot. Bonds6

About methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate

methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate (PubChem CID 168638171) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
PubChem CID168638171
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namemethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(NCC(O)CCl)c1
InChIInChI=1S/C14H16ClN3O3/c1-21-14(20)10-3-4-13(18-6-2-5-17-18)12(7-10)16-9-11(19)8-15/h2-7,11,16,19H,8-9H2,1H3
InChIKeyPGWQIHIHYHUSCQ-UHFFFAOYSA-N
XLogP1.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
CID 168638319
methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
CID 144877699
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
CID 168637047
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 26489724
methyl 4-[(2-pyrazol-1-ylbenzoyl)amino]benzoate
CID 86991803
methyl 3-[(5-bromo-2-pyrazol-1-ylphenyl)carbamoylamino]-2-methylpropanoate
CID 167971361
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
methyl 4-chloro-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 134048539
3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol
CID 168596526
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxypropanamide
CID 81082949

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate (CID 168638171) is methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c(NCC(O)CCl)c1.
What is the InChIKey of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate?
The InChIKey is PGWQIHIHYHUSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-21-14(20)10-3-4-13(18-6-2-5-17-18)12(7-10)16-9-11(19)8-15/h2-7,11,16,19H,8-9H2,1H3.
What are the key properties of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate?
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate has a molecular weight of 309.75 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 168638171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).