4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C16H22ClFN4O — CID 120961800

IUPAC4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.OC1CNCC1CNCc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H21FN4O.ClH/c17-15-3-1-12(2-4-15)10-21-11-13(6-20-21)5-18-7-14-8-19-9-16(14)22;/h1-4,6,11,14,16,18-19,22H,5,7-10H2;1H
InChIKeyRIYSVGNGIVLLLZ-UHFFFAOYSA-N
MW340.83 g/mol
LogP1.16
Rot. Bonds6

About 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120961800) has the molecular formula C16H22ClFN4O and a molecular weight of 340.83 g/mol. Its IUPAC name is 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120961800
Molecular FormulaC16H22ClFN4O
Molecular Weight340.83 g/mol
Exact Mass340.15
IUPAC Name4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.OC1CNCC1CNCc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H21FN4O.ClH/c17-15-3-1-12(2-4-15)10-21-11-13(6-20-21)5-18-7-14-8-19-9-16(14)22;/h1-4,6,11,14,16,18-19,22H,5,7-10H2;1H
InChIKeyRIYSVGNGIVLLLZ-UHFFFAOYSA-N
XLogP1.16
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120961800) is 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride is Cl.OC1CNCC1CNCc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is RIYSVGNGIVLLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O.ClH/c17-15-3-1-12(2-4-15)10-21-11-13(6-20-21)5-18-7-14-8-19-9-16(14)22;/h1-4,6,11,14,16,18-19,22H,5,7-10H2;1H.
What are the key properties of 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 340.83 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120961800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).