1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid

C19H25N3O2 — CID 122568378

IUPAC1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1-c1ccc(C(C)N2CCCCC2)cc1
InChIInChI=1S/C19H25N3O2/c1-13-17(18(19(23)24)21(3)20-13)16-9-7-15(8-10-16)14(2)22-11-5-4-6-12-22/h7-10,14H,4-6,11-12H2,1-3H3,(H,23,24)
InChIKeyCKOIUNWNKAHCKZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.64
Rot. Bonds4

About 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid

1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 122568378) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID122568378
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1-c1ccc(C(C)N2CCCCC2)cc1
InChIInChI=1S/C19H25N3O2/c1-13-17(18(19(23)24)21(3)20-13)16-9-7-15(8-10-16)14(2)22-11-5-4-6-12-22/h7-10,14H,4-6,11-12H2,1-3H3,(H,23,24)
InChIKeyCKOIUNWNKAHCKZ-UHFFFAOYSA-N
XLogP3.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-4-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]pyrazol-1-yl]propanamide
CID 97434887
2-methyl-3-[4-[(1R)-1-piperidin-1-ylethyl]phenyl]-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
CID 126449078
1-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]piperidine
CID 72914284
6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine-3-carboxylic acid
CID 122559884
3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole
CID 11702970
5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
CID 77093885
5-cyano-2-methyl-6-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]pyridine-3-carboxylic acid
CID 99934998
2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
CID 125440785
4-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]-1H-pyrimidin-6-one
CID 137167982
3-methyl-5-[4-[(1R)-1-piperidin-1-ylethyl]phenyl]-1H-pyridazin-6-one
CID 97436737
2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
CID 125434955
1-methyl-4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrazole
CID 125436875

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid (CID 122568378) is 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid is Cc1nn(C)c(C(=O)O)c1-c1ccc(C(C)N2CCCCC2)cc1.
What is the InChIKey of 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is CKOIUNWNKAHCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-17(18(19(23)24)21(3)20-13)16-9-7-15(8-10-16)14(2)22-11-5-4-6-12-22/h7-10,14H,4-6,11-12H2,1-3H3,(H,23,24).
What are the key properties of 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 122568378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).