(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate

C13H15N3O3 — CID 117215470

IUPAC(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)n1nc(C(=O)Oc2cccc(O)c2)cc1N
InChIInChI=1S/C13H15N3O3/c1-8(2)16-12(14)7-11(15-16)13(18)19-10-5-3-4-9(17)6-10/h3-8,17H,14H2,1-2H3
InChIKeyLFMAWKGHIIICSY-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.97
Rot. Bonds3

About (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate

(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate (PubChem CID 117215470) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
PubChem CID117215470
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)n1nc(C(=O)Oc2cccc(O)c2)cc1N
InChIInChI=1S/C13H15N3O3/c1-8(2)16-12(14)7-11(15-16)13(18)19-10-5-3-4-9(17)6-10/h3-8,17H,14H2,1-2H3
InChIKeyLFMAWKGHIIICSY-UHFFFAOYSA-N
XLogP1.97
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxyphenyl) 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219135
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
CID 117215464
5-(3-hydroxyphenoxy)carbonylpyrazine-2-carboxylic acid
CID 117213155
phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218497
S-propan-2-yl 5-amino-1-propan-2-ylpyrazole-3-carbothioate
CID 117215498
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
CID 66768995
(3-hydroxyphenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218664
benzene-1,3-diol;3-propan-2-yloxyphenol
CID 159090607
[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218522
3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215568
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
CID 66027378
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 69125067

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate (CID 117215470) is (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate is CC(C)n1nc(C(=O)Oc2cccc(O)c2)cc1N.
What is the InChIKey of (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is LFMAWKGHIIICSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(2)16-12(14)7-11(15-16)13(18)19-10-5-3-4-9(17)6-10/h3-8,17H,14H2,1-2H3.
What are the key properties of (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate?
(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 117215470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).