methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate

C28H28N4O2 — CID 160510885

IUPACmethyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1cnn(C2CCN(Cc3ccccc3)C2)c1-c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-34-28(33)26-12-14-29-17-23(26)16-24-18-30-32(27(24)22-10-6-3-7-11-22)25-13-15-31(20-25)19-21-8-4-2-5-9-21/h2-12,14,17-18,25H,13,15-16,19-20H2,1H3
InChIKeyHRAXDZNEAHNSKV-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.77
Rot. Bonds7

About methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate

methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate (PubChem CID 160510885) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate
PubChem CID160510885
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Namemethyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1cnn(C2CCN(Cc3ccccc3)C2)c1-c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-34-28(33)26-12-14-29-17-23(26)16-24-18-30-32(27(24)22-10-6-3-7-11-22)25-13-15-31(20-25)19-21-8-4-2-5-9-21/h2-12,14,17-18,25H,13,15-16,19-20H2,1H3
InChIKeyHRAXDZNEAHNSKV-UHFFFAOYSA-N
XLogP4.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 159206395
N'-[1-[(3S)-1-benzylpyrrolidin-3-yl]-4-methylpyrazol-5-yl]-N-methyloxamide
CID 97073584
3-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate
CID 159530833
N-[1-(1-benzylpyrrolidin-3-yl)-4-methylpyrazol-5-yl]-2-(methylamino)acetamide;hydrochloride
CID 120705203
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
N-[1-[(3R)-1-benzylpyrrolidin-3-yl]-4-methylpyrazol-5-yl]ethanesulfonamide
CID 99627695
N-[1-(1-benzylpyrrolidin-3-yl)-4-methylpyrazol-5-yl]ethanesulfonamide
CID 86799085
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
3-[(1-benzylpiperidin-3-yl)methylamino]pyridine-4-carboxylic acid
CID 71766726
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate
CID 24731908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate (CID 160510885) is methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Cc1cnn(C2CCN(Cc3ccccc3)C2)c1-c1ccccc1.
What is the InChIKey of methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
The InChIKey is HRAXDZNEAHNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-28(33)26-12-14-29-17-23(26)16-24-18-30-32(27(24)22-10-6-3-7-11-22)25-13-15-31(20-25)19-21-8-4-2-5-9-21/h2-12,14,17-18,25H,13,15-16,19-20H2,1H3.
What are the key properties of methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate?
methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(1-benzylpyrrolidin-3-yl)-5-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 160510885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).