tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C22H26ClN5O3S — CID 67285462

IUPACtert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(C(=O)OC(C)(C)C)C4)s2)cc1Cl
InChIInChI=1S/C22H26ClN5O3S/c1-13(2)30-18-7-6-14(10-16(18)23)19-24-25-20(32-19)28-12-15-11-27(9-8-17(15)26-28)21(29)31-22(3,4)5/h6-7,10,12-13H,8-9,11H2,1-5H3
InChIKeyACBPROHAJYYEFV-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 67285462) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID67285462
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Nametert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(C(=O)OC(C)(C)C)C4)s2)cc1Cl
InChIInChI=1S/C22H26ClN5O3S/c1-13(2)30-18-7-6-14(10-16(18)23)19-24-25-20(32-19)28-12-15-11-27(9-8-17(15)26-28)21(29)31-22(3,4)5/h6-7,10,12-13H,8-9,11H2,1-5H3
InChIKeyACBPROHAJYYEFV-UHFFFAOYSA-N
XLogP5.12
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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
lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate
CID 67285475
tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163617760
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
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 135148253
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
tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91382611
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
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
tert-butyl 2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 168510058
tert-butyl (4R)-4-[[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67546072
tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166030669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 67285462) is tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(C(=O)OC(C)(C)C)C4)s2)cc1Cl.
What is the InChIKey of tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ACBPROHAJYYEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-13(2)30-18-7-6-14(10-16(18)23)19-24-25-20(32-19)28-12-15-11-27(9-8-17(15)26-28)21(29)31-22(3,4)5/h6-7,10,12-13H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 476.00 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 67285462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).