(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine

C16H21FN4 — CID 120839321

IUPAC(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
SMILESC[C@@H]1CNCCN1Cc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H21FN4/c1-13-8-18-6-7-20(13)10-15-9-19-21(12-15)11-14-2-4-16(17)5-3-14/h2-5,9,12-13,18H,6-8,10-11H2,1H3/t13-/m1/s1
InChIKeyKOMNDYSGOZZYIV-CYBMUJFWSA-N
MW288.37 g/mol
LogP1.86
Rot. Bonds4

About (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine

(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine (PubChem CID 120839321) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
PubChem CID120839321
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
SMILESC[C@@H]1CNCCN1Cc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H21FN4/c1-13-8-18-6-7-20(13)10-15-9-19-21(12-15)11-14-2-4-16(17)5-3-14/h2-5,9,12-13,18H,6-8,10-11H2,1H3/t13-/m1/s1
InChIKeyKOMNDYSGOZZYIV-CYBMUJFWSA-N
XLogP1.86
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine
CID 120837087
(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine
CID 120844729
(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride
CID 120844728
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64869395
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
(2S)-1-[(2,4-difluorophenyl)methyl]-2-methylpiperazine
CID 82713388
(2S)-2-methyl-1-(1H-pyrazol-4-ylmethyl)piperazine
CID 130569472
(2R)-1-[(6-iodo-3-pyridinyl)methyl]-2-methylpiperazine
CID 134406698
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-amine
CID 120834479

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine?
The IUPAC name of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine (CID 120839321) is (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine?
The canonical SMILES for (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine is C[C@@H]1CNCCN1Cc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine?
The InChIKey is KOMNDYSGOZZYIV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21FN4/c1-13-8-18-6-7-20(13)10-15-9-19-21(12-15)11-14-2-4-16(17)5-3-14/h2-5,9,12-13,18H,6-8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine?
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine has a molecular weight of 288.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpiperazine is sourced from PubChem (CID 120839321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).