4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid

C35H48N4O2 — CID 142020933

IUPAC4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
SMILESCN1CCC(c2cc(Cc3ccccc3)nn2C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H25NO2.C17H23N3/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-19-10-8-15(9-11-19)17-13-16(18-20(17)2)12-14-6-4-3-5-7-14/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);3-7,13,15H,8-12H2,1-2H3/t16?,17-;/m1./s1
InChIKeyWXBIBAKYIHVTPB-KOUJAAPTSA-N
MW556.80 g/mol
LogP6.33
Rot. Bonds7

About 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid

4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid (PubChem CID 142020933) has the molecular formula C35H48N4O2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
PubChem CID142020933
Molecular FormulaC35H48N4O2
Molecular Weight556.80 g/mol
Exact Mass556.38
IUPAC Name4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
SMILESCN1CCC(c2cc(Cc3ccccc3)nn2C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H25NO2.C17H23N3/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-19-10-8-15(9-11-19)17-13-16(18-20(17)2)12-14-6-4-3-5-7-14/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);3-7,13,15H,8-12H2,1-2H3/t16?,17-;/m1./s1
InChIKeyWXBIBAKYIHVTPB-KOUJAAPTSA-N
XLogP6.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
CID 142021396
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142021412
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021472
2-[3-[[4-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664349
buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
CID 142021351
3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
CID 142021016
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol
CID 142021357
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(benzenesulfonyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 516304
(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
CID 142020981
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid
CID 59959047
4-(3-benzyl-1-methylpyrazol-5-yl)piperidine
CID 18187656

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The IUPAC name of 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid (CID 142020933) is 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The canonical SMILES for 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid is CN1CCC(c2cc(Cc3ccccc3)nn2C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The InChIKey is WXBIBAKYIHVTPB-KOUJAAPTSA-N. The full InChI is InChI=1S/C18H25NO2.C17H23N3/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-19-10-8-15(9-11-19)17-13-16(18-20(17)2)12-14-6-4-3-5-7-14/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);3-7,13,15H,8-12H2,1-2H3/t16?,17-;/m1./s1.
What are the key properties of 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid has a molecular weight of 556.80 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 142020933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).