1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C17H21N5O3 — CID 56902645

IUPAC1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESCC(C)c1nccc(C(=O)N2CCC(C(=O)O)(n3cccn3)CC2)n1
InChIInChI=1S/C17H21N5O3/c1-12(2)14-18-8-4-13(20-14)15(23)21-10-5-17(6-11-21,16(24)25)22-9-3-7-19-22/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25)
InChIKeyVKNIODCPHYMCKO-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.51
Rot. Bonds4

About 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56902645) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56902645
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESCC(C)c1nccc(C(=O)N2CCC(C(=O)O)(n3cccn3)CC2)n1
InChIInChI=1S/C17H21N5O3/c1-12(2)14-18-8-4-13(20-14)15(23)21-10-5-17(6-11-21,16(24)25)22-9-3-7-19-22/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25)
InChIKeyVKNIODCPHYMCKO-UHFFFAOYSA-N
XLogP1.51
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 56902645) is 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is CC(C)c1nccc(C(=O)N2CCC(C(=O)O)(n3cccn3)CC2)n1.
What is the InChIKey of 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is VKNIODCPHYMCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(2)14-18-8-4-13(20-14)15(23)21-10-5-17(6-11-21,16(24)25)22-9-3-7-19-22/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,25).
What are the key properties of 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylpyrimidine-4-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56902645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).