3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid

C23H25ClF3N5O5S — CID 67285269

IUPAC3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN5O3S.C2HF3O2/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyNIGNLSKWLCZZHV-UHFFFAOYSA-N
MW576.00 g/mol
LogP4.61
Rot. Bonds7

About 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67285269) has the molecular formula C23H25ClF3N5O5S and a molecular weight of 576.00 g/mol. Its IUPAC name is 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67285269
Molecular FormulaC23H25ClF3N5O5S
Molecular Weight576.00 g/mol
Exact Mass575.12
IUPAC Name3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN5O3S.C2HF3O2/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyNIGNLSKWLCZZHV-UHFFFAOYSA-N
XLogP4.61
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 67285269) is 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NIGNLSKWLCZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S.C2HF3O2/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29);(H,6,7).
What are the key properties of 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 576.00 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67285269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).