2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid

C14H11N7O2S — CID 122522515

IUPAC2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)cn1
InChIInChI=1S/C14H11N7O2S/c22-12(23)7-21-6-9(5-16-21)13-19-20-14(24-13)17-10-1-2-11-8(3-10)4-15-18-11/h1-6H,7H2,(H,15,18)(H,17,20)(H,22,23)
InChIKeyVENNUTRPLZIJET-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.11
Rot. Bonds5

About 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid

2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 122522515) has the molecular formula C14H11N7O2S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid
PubChem CID122522515
Molecular FormulaC14H11N7O2S
Molecular Weight341.36 g/mol
Exact Mass341.07
IUPAC Name2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)cn1
InChIInChI=1S/C14H11N7O2S/c22-12(23)7-21-6-9(5-16-21)13-19-20-14(24-13)17-10-1-2-11-8(3-10)4-15-18-11/h1-6H,7H2,(H,15,18)(H,17,20)(H,22,23)
InChIKeyVENNUTRPLZIJET-UHFFFAOYSA-N
XLogP2.11
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid (CID 122522515) is 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)cn1.
What is the InChIKey of 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid?
The InChIKey is VENNUTRPLZIJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O2S/c22-12(23)7-21-6-9(5-16-21)13-19-20-14(24-13)17-10-1-2-11-8(3-10)4-15-18-11/h1-6H,7H2,(H,15,18)(H,17,20)(H,22,23).
What are the key properties of 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid?
2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 341.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 122522515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).