3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid

C17H19FN4O3 — CID 154869319

IUPAC3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1(C)CN(c2ccc(F)cc2)CCN1C(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C17H19FN4O3/c1-17(2)10-21(12-5-3-11(18)4-6-12)7-8-22(17)15(23)13-9-14(16(24)25)20-19-13/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)(H,24,25)
InChIKeyPYQHNGDNMVRSTN-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.99
Rot. Bonds3

About 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid

3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 154869319) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid
PubChem CID154869319
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1(C)CN(c2ccc(F)cc2)CCN1C(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C17H19FN4O3/c1-17(2)10-21(12-5-3-11(18)4-6-12)7-8-22(17)15(23)13-9-14(16(24)25)20-19-13/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)(H,24,25)
InChIKeyPYQHNGDNMVRSTN-UHFFFAOYSA-N
XLogP1.99
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid (CID 154869319) is 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid is CC1(C)CN(c2ccc(F)cc2)CCN1C(=O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PYQHNGDNMVRSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-17(2)10-21(12-5-3-11(18)4-6-12)7-8-22(17)15(23)13-9-14(16(24)25)20-19-13/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)(H,24,25).
What are the key properties of 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 154869319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).