methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate

C11H13N3O2S — CID 82893981

IUPACmethyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2cn[nH]c2)s1
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)4-9-2-3-10(17-9)7-12-8-5-13-14-6-8/h2-3,5-6,12H,4,7H2,1H3,(H,13,14)
InChIKeyOBKYLKACSFWEDP-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate (PubChem CID 82893981) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate
PubChem CID82893981
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2cn[nH]c2)s1
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)4-9-2-3-10(17-9)7-12-8-5-13-14-6-8/h2-3,5-6,12H,4,7H2,1H3,(H,13,14)
InChIKeyOBKYLKACSFWEDP-UHFFFAOYSA-N
XLogP1.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate (CID 82893981) is methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2cn[nH]c2)s1.
What is the InChIKey of methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is OBKYLKACSFWEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-11(15)4-9-2-3-10(17-9)7-12-8-5-13-14-6-8/h2-3,5-6,12H,4,7H2,1H3,(H,13,14).
What are the key properties of methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 251.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1H-pyrazol-4-ylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82893981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).