methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate

C12H13N3O3 — CID 107344709

IUPACmethyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2cccc(O)c2)cc1N
InChIInChI=1S/C12H13N3O3/c1-18-12(17)11-10(13)7-15(14-11)6-8-3-2-4-9(16)5-8/h2-5,7,16H,6,13H2,1H3
InChIKeyASPSKZYCHMIQMA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.01
Rot. Bonds3

About methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate

methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 107344709) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
PubChem CID107344709
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2cccc(O)c2)cc1N
InChIInChI=1S/C12H13N3O3/c1-18-12(17)11-10(13)7-15(14-11)6-8-3-2-4-9(16)5-8/h2-5,7,16H,6,13H2,1H3
InChIKeyASPSKZYCHMIQMA-UHFFFAOYSA-N
XLogP1.01
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
methyl 4-amino-1-[(2-methoxy-3-pyridinyl)methyl]pyrazole-3-carboxylate
CID 107344753
methyl 4-amino-1-(pyridin-2-ylmethyl)pyrazole-3-carboxylate
CID 107344499
methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344394
4-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 107345092
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
methyl 4-amino-1-(5-hydroxypentyl)pyrazole-3-carboxylate
CID 107344620
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate (CID 107344709) is methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(Cc2cccc(O)c2)cc1N.
What is the InChIKey of methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is ASPSKZYCHMIQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-12(17)11-10(13)7-15(14-11)6-8-3-2-4-9(16)5-8/h2-5,7,16H,6,13H2,1H3.
What are the key properties of methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).