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

C21H18N8OS — CID 122507612

IUPAC1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)cn1
InChIInChI=1S/C21H18N8OS/c1-2-29-12-15(11-23-29)19(30)24-16-5-3-4-13(8-16)20-27-28-21(31-20)25-17-6-7-18-14(9-17)10-22-26-18/h3-12H,2H2,1H3,(H,22,26)(H,24,30)(H,25,28)
InChIKeyFBOOCALORQLMPF-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.29
Rot. Bonds6

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

1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 122507612) has the molecular formula C21H18N8OS and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID122507612
Molecular FormulaC21H18N8OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)cn1
InChIInChI=1S/C21H18N8OS/c1-2-29-12-15(11-23-29)19(30)24-16-5-3-4-13(8-16)20-27-28-21(31-20)25-17-6-7-18-14(9-17)10-22-26-18/h3-12H,2H2,1H3,(H,22,26)(H,24,30)(H,25,28)
InChIKeyFBOOCALORQLMPF-UHFFFAOYSA-N
XLogP4.29
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide (CID 122507612) is 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide is CCn1cc(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)cn1.
What is the InChIKey of 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is FBOOCALORQLMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8OS/c1-2-29-12-15(11-23-29)19(30)24-16-5-3-4-13(8-16)20-27-28-21(31-20)25-17-6-7-18-14(9-17)10-22-26-18/h3-12H,2H2,1H3,(H,22,26)(H,24,30)(H,25,28).
What are the key properties of 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide?
1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 122507612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).