tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C26H31N5O3 — CID 171530479

IUPACtert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H31N5O3/c1-26(2,3)34-25(32)30-13-12-20-19(15-30)23(29-31(20)14-17-8-6-5-7-9-17)21-22(18-10-11-18)27-16-28-24(21)33-4/h5-9,16,18H,10-15H2,1-4H3
InChIKeyZGOMAASXTKMXSC-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 171530479) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID171530479
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Nametert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H31N5O3/c1-26(2,3)34-25(32)30-13-12-20-19(15-30)23(29-31(20)14-17-8-6-5-7-9-17)21-22(18-10-11-18)27-16-28-24(21)33-4/h5-9,16,18H,10-15H2,1-4H3
InChIKeyZGOMAASXTKMXSC-UHFFFAOYSA-N
XLogP4.57
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800083
1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 171530600
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 3-(2-cyclopropyl-6-methoxyphenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 171530508
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
1-[1-benzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 70447751
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 25117107
1-[1-benzyl-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 146070746
tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate
CID 172596758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 171530479) is tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is COc1ncnc(C2CC2)c1-c1nn(Cc2ccccc2)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZGOMAASXTKMXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-26(2,3)34-25(32)30-13-12-20-19(15-30)23(29-31(20)14-17-8-6-5-7-9-17)21-22(18-10-11-18)27-16-28-24(21)33-4/h5-9,16,18H,10-15H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 171530479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).