2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

C32H42N4O2 — CID 142020698

IUPAC2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C2CN(C(C(=O)O)C(C)C)CC2c2ccccc2)CC1
InChIInChI=1S/C32H42N4O2/c1-4-36-29(20-27(33-36)19-24-11-7-5-8-12-24)26-15-17-34(18-16-26)30-22-35(31(23(2)3)32(37)38)21-28(30)25-13-9-6-10-14-25/h5-14,20,23,26,28,30-31H,4,15-19,21-22H2,1-3H3,(H,37,38)
InChIKeySBNYTCBJRSPGMB-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.25
Rot. Bonds9

About 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 142020698) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID142020698
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C2CN(C(C(=O)O)C(C)C)CC2c2ccccc2)CC1
InChIInChI=1S/C32H42N4O2/c1-4-36-29(20-27(33-36)19-24-11-7-5-8-12-24)26-15-17-34(18-16-26)30-22-35(31(23(2)3)32(37)38)21-28(30)25-13-9-6-10-14-25/h5-14,20,23,26,28,30-31H,4,15-19,21-22H2,1-3H3,(H,37,38)
InChIKeySBNYTCBJRSPGMB-UHFFFAOYSA-N
XLogP5.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 516363
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516198
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
CID 142020981
(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516248
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664134
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516210
2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033806
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-2-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516231
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516211
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 59959235
2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid
CID 70126698

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (CID 142020698) is 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C2CN(C(C(=O)O)C(C)C)CC2c2ccccc2)CC1.
What is the InChIKey of 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is SBNYTCBJRSPGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-4-36-29(20-27(33-36)19-24-11-7-5-8-12-24)26-15-17-34(18-16-26)30-22-35(31(23(2)3)32(37)38)21-28(30)25-13-9-6-10-14-25/h5-14,20,23,26,28,30-31H,4,15-19,21-22H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?
2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 514.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 142020698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).