2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol

C20H29N3O2 — CID 45217271

IUPAC2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCCC(c3[nH]ncc3CC(C)C)C2)c1O
InChIInChI=1S/C20H29N3O2/c1-14(2)10-17-11-21-22-19(17)15-7-5-9-23(12-15)13-16-6-4-8-18(25-3)20(16)24/h4,6,8,11,14-15,24H,5,7,9-10,12-13H2,1-3H3,(H,21,22)
InChIKeyPJDABHGCRWRRRH-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.70
Rot. Bonds6

About 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol

2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol (PubChem CID 45217271) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
PubChem CID45217271
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCCC(c3[nH]ncc3CC(C)C)C2)c1O
InChIInChI=1S/C20H29N3O2/c1-14(2)10-17-11-21-22-19(17)15-7-5-9-23(12-15)13-16-6-4-8-18(25-3)20(16)24/h4,6,8,11,14-15,24H,5,7,9-10,12-13H2,1-3H3,(H,21,22)
InChIKeyPJDABHGCRWRRRH-UHFFFAOYSA-N
XLogP3.70
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol (CID 45217271) is 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol is COc1cccc(CN2CCCC(c3[nH]ncc3CC(C)C)C2)c1O.
What is the InChIKey of 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is PJDABHGCRWRRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(2)10-17-11-21-22-19(17)15-7-5-9-23(12-15)13-16-6-4-8-18(25-3)20(16)24/h4,6,8,11,14-15,24H,5,7,9-10,12-13H2,1-3H3,(H,21,22).
What are the key properties of 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 343.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45217271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).