2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C19H19ClF3N5O3S — CID 67284364

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClN5OS.C2HF3O2/c1-10(2)24-15-4-3-11(7-13(15)18)16-20-21-17(25-16)23-9-12-8-19-6-5-14(12)22-23;3-2(4,5)1(6)7/h3-4,7,9-10,19H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyPKAGMNSTLHCBOY-UHFFFAOYSA-N
MW489.91 g/mol
LogP4.11
Rot. Bonds4

About 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 67284364) has the molecular formula C19H19ClF3N5O3S and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID67284364
Molecular FormulaC19H19ClF3N5O3S
Molecular Weight489.91 g/mol
Exact Mass489.08
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClN5OS.C2HF3O2/c1-10(2)24-15-4-3-11(7-13(15)18)16-20-21-17(25-16)23-9-12-8-19-6-5-14(12)22-23;3-2(4,5)1(6)7/h3-4,7,9-10,19H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyPKAGMNSTLHCBOY-UHFFFAOYSA-N
XLogP4.11
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 67284364) is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is PKAGMNSTLHCBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS.C2HF3O2/c1-10(2)24-15-4-3-11(7-13(15)18)16-20-21-17(25-16)23-9-12-8-19-6-5-14(12)22-23;3-2(4,5)1(6)7/h3-4,7,9-10,19H,5-6,8H2,1-2H3;(H,6,7).
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 489.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67284364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).