1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid

C21H27N3O4 — CID 3245523

IUPAC1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-14-5-7-16(8-6-14)24-18(17(13-22-24)19(25)26)15-9-11-23(12-10-15)20(27)28-21(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,25,26)
InChIKeySUGUHMVHRBSGGQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.99
Rot. Bonds3

About 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid

1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid (PubChem CID 3245523) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
PubChem CID3245523
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-14-5-7-16(8-6-14)24-18(17(13-22-24)19(25)26)15-9-11-23(12-10-15)20(27)28-21(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,25,26)
InChIKeySUGUHMVHRBSGGQ-UHFFFAOYSA-N
XLogP3.99
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid (CID 3245523) is 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid is Cc1ccc(-n2ncc(C(=O)O)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is SUGUHMVHRBSGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-5-7-16(8-6-14)24-18(17(13-22-24)19(25)26)15-9-11-23(12-10-15)20(27)28-21(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,25,26).
What are the key properties of 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid?
1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3245523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).