3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C18H28ClN5O3 — CID 72937581

IUPAC3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(C(=O)c3c(Cl)cnn3C)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(12-13(15)3-4-16(25)26)18(27)17-14(19)11-20-22(17)2/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyLUFGNSUXIXKSAK-HIFRSBDPSA-N
MW397.91 g/mol
LogP1.02
Rot. Bonds5

About 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72937581) has the molecular formula C18H28ClN5O3 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72937581
Molecular FormulaC18H28ClN5O3
Molecular Weight397.91 g/mol
Exact Mass397.19
IUPAC Name3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(C(=O)c3c(Cl)cnn3C)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(12-13(15)3-4-16(25)26)18(27)17-14(19)11-20-22(17)2/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyLUFGNSUXIXKSAK-HIFRSBDPSA-N
XLogP1.02
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72844648
2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 164631942
1'-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56871074
2-butyl-8-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70716687
3-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide
CID 70749697
3-[(3R*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72856647
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72860858
3-[(3R*,4S*)-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72873472
3-[(3R*,4S*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72877573
3-[(3R*,4S*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72927272
[(3S)-1-[1-(4-chloro-1-methylpyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95551148
[(3R)-1-[1-(4-chloro-1-methylpyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95551149

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72937581) is 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(C(=O)c3c(Cl)cnn3C)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is LUFGNSUXIXKSAK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H28ClN5O3/c1-21-7-9-23(10-8-21)15-5-6-24(12-13(15)3-4-16(25)26)18(27)17-14(19)11-20-22(17)2/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 397.91 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72937581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).