[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone

C20H21N5O — CID 124855896

IUPAC[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone
SMILESCc1cc([C@H]2CCCN(C(=O)c3cncnc3-c3ccccc3)C2)n[nH]1
InChIInChI=1S/C20H21N5O/c1-14-10-18(24-23-14)16-8-5-9-25(12-16)20(26)17-11-21-13-22-19(17)15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16H,5,8-9,12H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyZQRQPIMNWHEXOS-INIZCTEOSA-N
MW347.42 g/mol
LogP3.19
Rot. Bonds3

About [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone

[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone (PubChem CID 124855896) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone
PubChem CID124855896
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone
SMILESCc1cc([C@H]2CCCN(C(=O)c3cncnc3-c3ccccc3)C2)n[nH]1
InChIInChI=1S/C20H21N5O/c1-14-10-18(24-23-14)16-8-5-9-25(12-16)20(26)17-11-21-13-22-19(17)15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16H,5,8-9,12H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyZQRQPIMNWHEXOS-INIZCTEOSA-N
XLogP3.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone 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 [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone (CID 124855896) is [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone is Cc1cc([C@H]2CCCN(C(=O)c3cncnc3-c3ccccc3)C2)n[nH]1.
What is the InChIKey of [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone?
The InChIKey is ZQRQPIMNWHEXOS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-10-18(24-23-14)16-8-5-9-25(12-16)20(26)17-11-21-13-22-19(17)15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16H,5,8-9,12H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone?
[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 124855896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).