1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide

C21H18N8O2S — CID 122507561

IUPAC1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1)c1cnn(CCO)c1
InChIInChI=1S/C21H18N8O2S/c30-7-6-29-12-15(11-23-29)19(31)24-16-3-1-2-13(8-16)20-27-28-21(32-20)25-17-4-5-18-14(9-17)10-22-26-18/h1-5,8-12,30H,6-7H2,(H,22,26)(H,24,31)(H,25,28)
InChIKeyQFQWUHMXGFJZJO-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.27
Rot. Bonds7

About 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide

1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 122507561) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID122507561
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1)c1cnn(CCO)c1
InChIInChI=1S/C21H18N8O2S/c30-7-6-29-12-15(11-23-29)19(31)24-16-3-1-2-13(8-16)20-27-28-21(32-20)25-17-4-5-18-14(9-17)10-22-26-18/h1-5,8-12,30H,6-7H2,(H,22,26)(H,24,31)(H,25,28)
InChIKeyQFQWUHMXGFJZJO-UHFFFAOYSA-N
XLogP3.27
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide (CID 122507561) is 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide is O=C(Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1)c1cnn(CCO)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is QFQWUHMXGFJZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c30-7-6-29-12-15(11-23-29)19(31)24-16-3-1-2-13(8-16)20-27-28-21(32-20)25-17-4-5-18-14(9-17)10-22-26-18/h1-5,8-12,30H,6-7H2,(H,22,26)(H,24,31)(H,25,28).
What are the key properties of 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 122507561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).