5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H17FN4O4S — CID 153192059

IUPAC5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H17FN4O4S/c20-18-15-5-12(14-7-21-23(9-14)8-11-1-2-11)3-4-13(15)6-16(25)19(18)24-10-17(26)22-29(24,27)28/h3-7,9,11,25H,1-2,8,10H2,(H,22,26)
InChIKeyWIFWJQAGHBRNHU-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.14
Rot. Bonds4

About 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 153192059) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID153192059
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H17FN4O4S/c20-18-15-5-12(14-7-21-23(9-14)8-11-1-2-11)3-4-13(15)6-16(25)19(18)24-10-17(26)22-29(24,27)28/h3-7,9,11,25H,1-2,8,10H2,(H,22,26)
InChIKeyWIFWJQAGHBRNHU-UHFFFAOYSA-N
XLogP2.14
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 153192059) is 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WIFWJQAGHBRNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c20-18-15-5-12(14-7-21-23(9-14)8-11-1-2-11)3-4-13(15)6-16(25)19(18)24-10-17(26)22-29(24,27)28/h3-7,9,11,25H,1-2,8,10H2,(H,22,26).
What are the key properties of 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 416.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-(cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 153192059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).