3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride

C16H24Cl2N4O — CID 154895324

IUPAC3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCN(Cc1cc(-c2ccccc2)n[nH]1)CC1(O)CCNC1.Cl.Cl
InChIInChI=1S/C16H22N4O.2ClH/c1-20(12-16(21)7-8-17-11-16)10-14-9-15(19-18-14)13-5-3-2-4-6-13;;/h2-6,9,17,21H,7-8,10-12H2,1H3,(H,18,19);2*1H
InChIKeyLSNJNBBAENTNIS-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.08
Rot. Bonds5

About 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride

3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 154895324) has the molecular formula C16H24Cl2N4O and a molecular weight of 359.30 g/mol. Its IUPAC name is 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID154895324
Molecular FormulaC16H24Cl2N4O
Molecular Weight359.30 g/mol
Exact Mass358.13
IUPAC Name3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCN(Cc1cc(-c2ccccc2)n[nH]1)CC1(O)CCNC1.Cl.Cl
InChIInChI=1S/C16H22N4O.2ClH/c1-20(12-16(21)7-8-17-11-16)10-14-9-15(19-18-14)13-5-3-2-4-6-13;;/h2-6,9,17,21H,7-8,10-12H2,1H3,(H,18,19);2*1H
InChIKeyLSNJNBBAENTNIS-UHFFFAOYSA-N
XLogP2.08
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride (CID 154895324) is 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride is CN(Cc1cc(-c2ccccc2)n[nH]1)CC1(O)CCNC1.Cl.Cl.
What is the InChIKey of 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is LSNJNBBAENTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.2ClH/c1-20(12-16(21)7-8-17-11-16)10-14-9-15(19-18-14)13-5-3-2-4-6-13;;/h2-6,9,17,21H,7-8,10-12H2,1H3,(H,18,19);2*1H.
What are the key properties of 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride?
3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 359.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 154895324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).