methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate

C13H15N3O2S — CID 107344747

IUPACmethyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCSc2ccccc2)cc1N
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)12-11(14)9-16(15-12)7-8-19-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3
InChIKeyPRPXBRXUFCGWIO-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate

methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate (PubChem CID 107344747) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate
PubChem CID107344747
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCSc2ccccc2)cc1N
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)12-11(14)9-16(15-12)7-8-19-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3
InChIKeyPRPXBRXUFCGWIO-UHFFFAOYSA-N
XLogP2.04
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 4-amino-1-(pyridin-2-ylmethyl)pyrazole-3-carboxylate
CID 107344499
methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
ethyl 4-amino-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 107345048
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
CID 107344709
methyl 4-amino-1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344614
methyl 4-amino-1-[(2-methoxy-3-pyridinyl)methyl]pyrazole-3-carboxylate
CID 107344753
methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344720

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate (CID 107344747) is methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCSc2ccccc2)cc1N.
What is the InChIKey of methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate?
The InChIKey is PRPXBRXUFCGWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)12-11(14)9-16(15-12)7-8-19-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3.
What are the key properties of methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate?
methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2-phenylsulfanylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107344747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).