4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

C21H25N5O — CID 95227792

IUPAC4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(N2CCC[C@H](c3[nH]ncc3Cc3ccccc3)C2)ncn1
InChIInChI=1S/C21H25N5O/c1-27-14-19-11-20(23-15-22-19)26-9-5-8-17(13-26)21-18(12-24-25-21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyVCYHRHPMZOXMND-KRWDZBQOSA-N
MW363.47 g/mol
LogP3.32
Rot. Bonds6

About 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine (PubChem CID 95227792) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
PubChem CID95227792
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(N2CCC[C@H](c3[nH]ncc3Cc3ccccc3)C2)ncn1
InChIInChI=1S/C21H25N5O/c1-27-14-19-11-20(23-15-22-19)26-9-5-8-17(13-26)21-18(12-24-25-21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyVCYHRHPMZOXMND-KRWDZBQOSA-N
XLogP3.32
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrazine
CID 56722746
3-(4-benzyl-1H-pyrazol-5-yl)-1-cyclohexylpiperidine
CID 56855128
4-[[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine
CID 129132920
2-amino-1-[(3R)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95207545
2-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline
CID 95225378
4-(methoxymethyl)-6-[4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidine
CID 56749521
2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 56740582
4-ethyl-6-[(3R)-3-phenylmethoxypiperidin-1-yl]pyrimidine
CID 97200713
(1-aminocyclopropyl)-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95197421
3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95204664
[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95225899
4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-ethylpyrimidine
CID 70723430

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine (CID 95227792) is 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine is COCc1cc(N2CCC[C@H](c3[nH]ncc3Cc3ccccc3)C2)ncn1.
What is the InChIKey of 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
The InChIKey is VCYHRHPMZOXMND-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O/c1-27-14-19-11-20(23-15-22-19)26-9-5-8-17(13-26)21-18(12-24-25-21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine has a molecular weight of 363.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 95227792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).