2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C18H26N6O3 — CID 19622148

IUPAC2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCCn1ncc(CN2CCN(C(=O)c3cnn(C(C)C(=O)O)c3)CC2)c1C
InChIInChI=1S/C18H26N6O3/c1-4-23-13(2)15(9-19-23)11-21-5-7-22(8-6-21)17(25)16-10-20-24(12-16)14(3)18(26)27/h9-10,12,14H,4-8,11H2,1-3H3,(H,26,27)
InChIKeyCXUFBYLDDRTQGD-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.01
Rot. Bonds6

About 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19622148) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19622148
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCCn1ncc(CN2CCN(C(=O)c3cnn(C(C)C(=O)O)c3)CC2)c1C
InChIInChI=1S/C18H26N6O3/c1-4-23-13(2)15(9-19-23)11-21-5-7-22(8-6-21)17(25)16-10-20-24(12-16)14(3)18(26)27/h9-10,12,14H,4-8,11H2,1-3H3,(H,26,27)
InChIKeyCXUFBYLDDRTQGD-UHFFFAOYSA-N
XLogP1.01
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504657
2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504666
2-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19502953
(1-ethyl-5-methylpyrazol-4-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19478179
2-[4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19622063
1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 4773025
(2R)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51617113
(1-propan-2-ylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 70720101
1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504984
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9162740
2-[4-(diethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19622148) is 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CCn1ncc(CN2CCN(C(=O)c3cnn(C(C)C(=O)O)c3)CC2)c1C.
What is the InChIKey of 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is CXUFBYLDDRTQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-4-23-13(2)15(9-19-23)11-21-5-7-22(8-6-21)17(25)16-10-20-24(12-16)14(3)18(26)27/h9-10,12,14H,4-8,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 374.45 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19622148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).