(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C16H17ClF3N5O — CID 145316065

IUPAC(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESNc1cnn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C16H17ClF3N5O/c17-13-6-11(5-12(7-13)16(18,19)20)9-23-1-3-24(4-2-23)15(26)25-10-14(21)8-22-25/h5-8,10H,1-4,9,21H2
InChIKeyXLTJNOLPHYHYSV-UHFFFAOYSA-N
MW387.79 g/mol
LogP2.92
Rot. Bonds2

About (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 145316065) has the molecular formula C16H17ClF3N5O and a molecular weight of 387.79 g/mol. Its IUPAC name is (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID145316065
Molecular FormulaC16H17ClF3N5O
Molecular Weight387.79 g/mol
Exact Mass387.11
IUPAC Name(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESNc1cnn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C16H17ClF3N5O/c17-13-6-11(5-12(7-13)16(18,19)20)9-23-1-3-24(4-2-23)15(26)25-10-14(21)8-22-25/h5-8,10H,1-4,9,21H2
InChIKeyXLTJNOLPHYHYSV-UHFFFAOYSA-N
XLogP2.92
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopyrazol-1-yl)-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]methanone
CID 145315981
[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 130187567
(4-aminopyrazol-1-yl)-[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]methanone
CID 145316030
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone
CID 130187615
(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane
CID 145316171
(4-chloropyrazol-1-yl)-[4-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118526524
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526572
morpholin-4-yl-[1-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526485
1-[1-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161319935
1-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-N-methylpyrazole-4-carboxamide
CID 118526909

Frequently Asked Questions

What is the IUPAC name of (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 145316065) is (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Nc1cnn(C(=O)N2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is XLTJNOLPHYHYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O/c17-13-6-11(5-12(7-13)16(18,19)20)9-23-1-3-24(4-2-23)15(26)25-10-14(21)8-22-25/h5-8,10H,1-4,9,21H2.
What are the key properties of (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 387.79 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 145316065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).