[(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol

C20H28ClN3O — CID 97160169

IUPAC[(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1CN1C[C@H](CO)CC[C@@H]1C
InChIInChI=1S/C20H28ClN3O/c1-14-4-5-18(13-25)10-23(14)12-20-15(2)22-24(16(20)3)11-17-6-8-19(21)9-7-17/h6-9,14,18,25H,4-5,10-13H2,1-3H3/t14-,18+/m0/s1
InChIKeySMNCJFKVMSDQAT-KBXCAEBGSA-N
MW361.92 g/mol
LogP3.79
Rot. Bonds5

About [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol

[(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol (PubChem CID 97160169) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol
PubChem CID97160169
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name[(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1CN1C[C@H](CO)CC[C@@H]1C
InChIInChI=1S/C20H28ClN3O/c1-14-4-5-18(13-25)10-23(14)12-20-15(2)22-24(16(20)3)11-17-6-8-19(21)9-7-17/h6-9,14,18,25H,4-5,10-13H2,1-3H3/t14-,18+/m0/s1
InChIKeySMNCJFKVMSDQAT-KBXCAEBGSA-N
XLogP3.79
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol?
The IUPAC name of [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol (CID 97160169) is [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol?
The canonical SMILES for [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CN1C[C@H](CO)CC[C@@H]1C.
What is the InChIKey of [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol?
The InChIKey is SMNCJFKVMSDQAT-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H28ClN3O/c1-14-4-5-18(13-25)10-23(14)12-20-15(2)22-24(16(20)3)11-17-6-8-19(21)9-7-17/h6-9,14,18,25H,4-5,10-13H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol?
[(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol has a molecular weight of 361.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-6-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 97160169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).