methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate

C23H26ClN5O3 — CID 135942803

IUPACmethyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(Cl)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C23H26ClN5O3/c1-23(2,3)22-25-17-10-11-28(12-15(17)20(30)26-22)13-16-18(21(31)32-4)27-29(19(16)24)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,25,26,30)
InChIKeyKQZXSGWRBLFKJB-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.25
Rot. Bonds4

About methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate

methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate (PubChem CID 135942803) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate
PubChem CID135942803
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Namemethyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(Cl)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C23H26ClN5O3/c1-23(2,3)22-25-17-10-11-28(12-15(17)20(30)26-22)13-16-18(21(31)32-4)27-29(19(16)24)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,25,26,30)
InChIKeyKQZXSGWRBLFKJB-UHFFFAOYSA-N
XLogP3.25
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
CID 135942804
2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942823
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
methyl 5-chloro-4-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
CID 24911256
2-tert-butyl-6-[(3,5-dichloro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945121
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917449
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861714
6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862048

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate (CID 135942803) is methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(Cl)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1.
What is the InChIKey of methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate?
The InChIKey is KQZXSGWRBLFKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-23(2,3)22-25-17-10-11-28(12-15(17)20(30)26-22)13-16-18(21(31)32-4)27-29(19(16)24)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,25,26,30).
What are the key properties of methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate?
methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate has a molecular weight of 455.95 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 135942803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).