3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid

C12H17ClN4O3 — CID 118769875

IUPAC3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid
SMILESCc1[nH]nc(C(=O)N2CCN(CCC(=O)O)CC2)c1Cl
InChIInChI=1S/C12H17ClN4O3/c1-8-10(13)11(15-14-8)12(20)17-6-4-16(5-7-17)3-2-9(18)19/h2-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyZCQXUXVTJJLCRV-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.60
Rot. Bonds4

About 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 118769875) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID118769875
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid
SMILESCc1[nH]nc(C(=O)N2CCN(CCC(=O)O)CC2)c1Cl
InChIInChI=1S/C12H17ClN4O3/c1-8-10(13)11(15-14-8)12(20)17-6-4-16(5-7-17)3-2-9(18)19/h2-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyZCQXUXVTJJLCRV-UHFFFAOYSA-N
XLogP0.60
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 55033994
CID 55033994
CID 55034854
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CID 62082258
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CID 64120855
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CID 64121055
CID 64121055
CID 64121255
CID 64121255

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid (CID 118769875) is 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid is Cc1[nH]nc(C(=O)N2CCN(CCC(=O)O)CC2)c1Cl.
What is the InChIKey of 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is ZCQXUXVTJJLCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-8-10(13)11(15-14-8)12(20)17-6-4-16(5-7-17)3-2-9(18)19/h2-7H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 300.75 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118769875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).