2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C23H28N6O3S — CID 67284180

IUPAC2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCC(C)CN1C2=C(CN(C(=O)O)CC2)CN1c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C23H28N6O3S/c1-14(2)11-28-19-7-8-27(23(30)31)12-18(19)13-29(28)22-26-25-21(33-22)16-5-6-20(32-15(3)4)17(9-16)10-24/h5-6,9,14-15H,7-8,11-13H2,1-4H3,(H,30,31)
InChIKeyIBXJNUVWHRPVBN-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.19
Rot. Bonds6

About 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 67284180) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID67284180
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCC(C)CN1C2=C(CN(C(=O)O)CC2)CN1c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C23H28N6O3S/c1-14(2)11-28-19-7-8-27(23(30)31)12-18(19)13-29(28)22-26-25-21(33-22)16-5-6-20(32-15(3)4)17(9-16)10-24/h5-6,9,14-15H,7-8,11-13H2,1-4H3,(H,30,31)
InChIKeyIBXJNUVWHRPVBN-UHFFFAOYSA-N
XLogP4.19
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
CID 67284250
5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67284202
ethyl 3-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
CID 67285601
2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid
CID 69179102
5-[5-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;2,2,2-trifluoroacetic acid
CID 67284398
sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride
CID 173060741
CID 67281332
CID 67281332
2-[4-amino-5-[N-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 163755690
(3S)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 67301784
(3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 58367175
5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 139438144
sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate
CID 67281732

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 67284180) is 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is CC(C)CN1C2=C(CN(C(=O)O)CC2)CN1c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is IBXJNUVWHRPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-14(2)11-28-19-7-8-27(23(30)31)12-18(19)13-29(28)22-26-25-21(33-22)16-5-6-20(32-15(3)4)17(9-16)10-24/h5-6,9,14-15H,7-8,11-13H2,1-4H3,(H,30,31).
What are the key properties of 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 468.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 67284180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).