methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate

C25H28F2N4O2 — CID 160621511

IUPACmethyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1c(C)c(-c2ccccc2)nn1CCN1CCC(F)(F)CC1
InChIInChI=1S/C25H28F2N4O2/c1-18-22(16-20-17-28-11-8-21(20)24(32)33-2)31(29-23(18)19-6-4-3-5-7-19)15-14-30-12-9-25(26,27)10-13-30/h3-8,11,17H,9-10,12-16H2,1-2H3
InChIKeyLKZRODCMMTXPLP-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.36
Rot. Bonds7

About methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate

methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate (PubChem CID 160621511) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
PubChem CID160621511
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Namemethyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1c(C)c(-c2ccccc2)nn1CCN1CCC(F)(F)CC1
InChIInChI=1S/C25H28F2N4O2/c1-18-22(16-20-17-28-11-8-21(20)24(32)33-2)31(29-23(18)19-6-4-3-5-7-19)15-14-30-12-9-25(26,27)10-13-30/h3-8,11,17H,9-10,12-16H2,1-2H3
InChIKeyLKZRODCMMTXPLP-UHFFFAOYSA-N
XLogP4.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxylate
CID 24776250
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
Ethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770112
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Methyl 1-phenyl-3-(3-pyridyl)pyrazole-4-carboxylate
CID 752167
ethyl 1-phenyl-3-(3-pyridinyl)-1H-pyrazole-4-carboxylate
CID 883633
2,2,2-Trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616135
US10501449, Example 127-I
CID 137350966
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
CID 23724281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate (CID 160621511) is methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Cc1c(C)c(-c2ccccc2)nn1CCN1CCC(F)(F)CC1.
What is the InChIKey of methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
The InChIKey is LKZRODCMMTXPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-18-22(16-20-17-28-11-8-21(20)24(32)33-2)31(29-23(18)19-6-4-3-5-7-19)15-14-30-12-9-25(26,27)10-13-30/h3-8,11,17H,9-10,12-16H2,1-2H3.
What are the key properties of methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate?
methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 160621511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).