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

C20H33N5O3 — CID 72877573

IUPAC3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCCn1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c(C)n1
InChIInChI=1S/C20H33N5O3/c1-4-25-14-17(15(2)21-25)20(28)24-8-7-18(16(13-24)5-6-19(26)27)23-11-9-22(3)10-12-23/h14,16,18H,4-13H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyWCBCELKSJDWPKW-AEFFLSMTSA-N
MW391.52 g/mol
LogP1.15
Rot. Bonds6

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

3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72877573) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72877573
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCCn1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c(C)n1
InChIInChI=1S/C20H33N5O3/c1-4-25-14-17(15(2)21-25)20(28)24-8-7-18(16(13-24)5-6-19(26)27)23-11-9-22(3)10-12-23/h14,16,18H,4-13H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyWCBCELKSJDWPKW-AEFFLSMTSA-N
XLogP1.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72840759
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 72856563
3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanoic acid
CID 72903989
3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72937581
4-[[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 75497738
6-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120191936
2-[1-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 120192359
3-[1-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 120247259
3-[1-[1-Tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 120247976
3-[1-[1-Ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 121934324
6-[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 154844215
4-[(1,5-Dimethylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60807901

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72877573) is 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CCn1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c(C)n1.
What is the InChIKey of 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is WCBCELKSJDWPKW-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-4-25-14-17(15(2)21-25)20(28)24-8-7-18(16(13-24)5-6-19(26)27)23-11-9-22(3)10-12-23/h14,16,18H,4-13H2,1-3H3,(H,26,27)/t16-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 391.52 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72877573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).