[1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone

C23H32N4O3 — CID 118302752

IUPAC[1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2ccn(CCO)n2)CC1
InChIInChI=1S/C23H32N4O3/c1-30-17-23(16-24-21-15-19(21)18-5-3-2-4-6-18)8-11-26(12-9-23)22(29)20-7-10-27(25-20)13-14-28/h2-7,10,19,21,24,28H,8-9,11-17H2,1H3/t19?,21-/m1/s1
InChIKeyMEZMPQNZPSOWPY-VGAJERRHSA-N
MW412.53 g/mol
LogP1.89
Rot. Bonds9

About [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone

[1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 118302752) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID118302752
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2ccn(CCO)n2)CC1
InChIInChI=1S/C23H32N4O3/c1-30-17-23(16-24-21-15-19(21)18-5-3-2-4-6-18)8-11-26(12-9-23)22(29)20-7-10-27(25-20)13-14-28/h2-7,10,19,21,24,28H,8-9,11-17H2,1H3/t19?,21-/m1/s1
InChIKeyMEZMPQNZPSOWPY-VGAJERRHSA-N
XLogP1.89
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (CID 118302752) is [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2ccn(CCO)n2)CC1.
What is the InChIKey of [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is MEZMPQNZPSOWPY-VGAJERRHSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-30-17-23(16-24-21-15-19(21)18-5-3-2-4-6-18)8-11-26(12-9-23)22(29)20-7-10-27(25-20)13-14-28/h2-7,10,19,21,24,28H,8-9,11-17H2,1H3/t19?,21-/m1/s1.
What are the key properties of [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
[1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 412.53 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)pyrazol-3-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118302752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).