tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H31N3O2 — CID 177339494

IUPACtert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccccc1-n1nc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1ccccc1
InChIInChI=1S/C27H31N3O2/c1-19-11-9-10-14-23(19)30-25(22-12-7-6-8-13-22)20(2)24(28-30)21-15-17-29(18-16-21)26(31)32-27(3,4)5/h6-15H,16-18H2,1-5H3
InChIKeyHMDDKCUWXVJLEZ-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177339494) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177339494
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Nametert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccccc1-n1nc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1ccccc1
InChIInChI=1S/C27H31N3O2/c1-19-11-9-10-14-23(19)30-25(22-12-7-6-8-13-22)20(2)24(28-30)21-15-17-29(18-16-21)26(31)32-27(3,4)5/h6-15H,16-18H2,1-5H3
InChIKeyHMDDKCUWXVJLEZ-UHFFFAOYSA-N
XLogP6.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339499
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CID 130378056
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339572
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177339494) is tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccccc1-n1nc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HMDDKCUWXVJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19-11-9-10-14-23(19)30-25(22-12-7-6-8-13-22)20(2)24(28-30)21-15-17-29(18-16-21)26(31)32-27(3,4)5/h6-15H,16-18H2,1-5H3.
What are the key properties of tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177339494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).