3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid

C16H27N5O4S — CID 133133054

IUPAC3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C16H27N5O4S/c1-19-6-8-20(9-7-19)15-4-5-21(12-13(15)2-3-16(22)23)26(24,25)14-10-17-18-11-14/h10-11,13,15H,2-9,12H2,1H3,(H,17,18)(H,22,23)/t13-,15+/m0/s1
InChIKeyUEXSFNNBFPGSAP-DZGCQCFKSA-N
MW385.49 g/mol
LogP-0.10
Rot. Bonds6

About 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid (PubChem CID 133133054) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
PubChem CID133133054
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C16H27N5O4S/c1-19-6-8-20(9-7-19)15-4-5-21(12-13(15)2-3-16(22)23)26(24,25)14-10-17-18-11-14/h10-11,13,15H,2-9,12H2,1H3,(H,17,18)(H,22,23)/t13-,15+/m0/s1
InChIKeyUEXSFNNBFPGSAP-DZGCQCFKSA-N
XLogP-0.10
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
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CID 133126956
3-ethyl-1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-ol
CID 114510125
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 64597039
N-methyl-N-(1-methylpiperidin-4-yl)-3-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanamide
CID 97278913
3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72882356
N-methyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-amine
CID 115300228
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
CID 72854497
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid (CID 133133054) is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid is CN1CCN([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C[C@@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid?
The InChIKey is UEXSFNNBFPGSAP-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-19-6-8-20(9-7-19)15-4-5-21(12-13(15)2-3-16(22)23)26(24,25)14-10-17-18-11-14/h10-11,13,15H,2-9,12H2,1H3,(H,17,18)(H,22,23)/t13-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid has a molecular weight of 385.49 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133133054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).