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

C19H31N5O3 — CID 72856647

IUPAC3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1nn(C)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C19H31N5O3/c1-14-16(13-22(3)20-14)19(27)24-7-6-17(15(12-24)4-5-18(25)26)23-10-8-21(2)9-11-23/h13,15,17H,4-12H2,1-3H3,(H,25,26)/t15-,17+/m1/s1
InChIKeyBNXSRQKKWQPUJD-WBVHZDCISA-N
MW377.49 g/mol
LogP0.67
Rot. Bonds5

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

3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72856647) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72856647
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1nn(C)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C19H31N5O3/c1-14-16(13-22(3)20-14)19(27)24-7-6-17(15(12-24)4-5-18(25)26)23-10-8-21(2)9-11-23/h13,15,17H,4-12H2,1-3H3,(H,25,26)/t15-,17+/m1/s1
InChIKeyBNXSRQKKWQPUJD-WBVHZDCISA-N
XLogP0.67
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.67
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
4-[[1-Propan-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229291
4-[[1-Ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229466
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72856647) is 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1nn(C)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is BNXSRQKKWQPUJD-WBVHZDCISA-N. The full InChI is InChI=1S/C19H31N5O3/c1-14-16(13-22(3)20-14)19(27)24-7-6-17(15(12-24)4-5-18(25)26)23-10-8-21(2)9-11-23/h13,15,17H,4-12H2,1-3H3,(H,25,26)/t15-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 0.67, 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-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72856647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).