tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C20H27N3O2 — CID 130214336

IUPACtert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCc1ccc(Cn2nc(C)c3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C20H27N3O2/c1-14-6-8-16(9-7-14)12-23-18-13-22(19(24)25-20(3,4)5)11-10-17(18)15(2)21-23/h6-9H,10-13H2,1-5H3
InChIKeySFCOHKMSBMPPRC-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 130214336) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID130214336
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nametert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCc1ccc(Cn2nc(C)c3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C20H27N3O2/c1-14-6-8-16(9-7-14)12-23-18-13-22(19(24)25-20(3,4)5)11-10-17(18)15(2)21-23/h6-9H,10-13H2,1-5H3
InChIKeySFCOHKMSBMPPRC-UHFFFAOYSA-N
XLogP3.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
CID 144973678
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 6-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165406288
tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate
CID 52731232
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 130214355
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68709812
2-[3-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid
CID 130214591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 130214336) is tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is Cc1ccc(Cn2nc(C)c3c2CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is SFCOHKMSBMPPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-6-8-16(9-7-14)12-23-18-13-22(19(24)25-20(3,4)5)11-10-17(18)15(2)21-23/h6-9H,10-13H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 130214336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).