1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

C18H18N4O3 — CID 56888878

IUPAC1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C18H18N4O3/c1-13-11-20-22(12-13)18(17(24)25)6-8-21(9-7-18)16(23)15-4-2-14(10-19)3-5-15/h2-5,11-12H,6-9H2,1H3,(H,24,25)
InChIKeyWSCICKNMEQALDV-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.78
Rot. Bonds3

About 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56888878) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56888878
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C18H18N4O3/c1-13-11-20-22(12-13)18(17(24)25)6-8-21(9-7-18)16(23)15-4-2-14(10-19)3-5-15/h2-5,11-12H,6-9H2,1H3,(H,24,25)
InChIKeyWSCICKNMEQALDV-UHFFFAOYSA-N
XLogP1.78
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56916565
4-(4-methylpyrazol-1-yl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 56898183
4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
CID 122131210
1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56901662
1-(cyclohex-3-ene-1-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70781523
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]benzonitrile
CID 165421639
1-[3-(furan-2-yl)propanoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56914941
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56911887
1-[(2R)-2-(2-methylimidazol-1-yl)propanoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 95870233
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56888878) is 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is Cc1cnn(C2(C(=O)O)CCN(C(=O)c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is WSCICKNMEQALDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13-11-20-22(12-13)18(17(24)25)6-8-21(9-7-18)16(23)15-4-2-14(10-19)3-5-15/h2-5,11-12H,6-9H2,1H3,(H,24,25).
What are the key properties of 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56888878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).