(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone

C14H21N7O — CID 154763690

IUPAC(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone
SMILESC[C@H]1CN(CCc2cn[nH]n2)CCN1C(=O)c1cnn(C)c1
InChIInChI=1S/C14H21N7O/c1-11-9-20(4-3-13-8-15-18-17-13)5-6-21(11)14(22)12-7-16-19(2)10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,17,18)/t11-/m0/s1
InChIKeyLEOMEBFFGLKECR-NSHDSACASA-N
MW303.37 g/mol
LogP-0.07
Rot. Bonds4

About (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone

(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 154763690) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone
PubChem CID154763690
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone
SMILESC[C@H]1CN(CCc2cn[nH]n2)CCN1C(=O)c1cnn(C)c1
InChIInChI=1S/C14H21N7O/c1-11-9-20(4-3-13-8-15-18-17-13)5-6-21(11)14(22)12-7-16-19(2)10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,17,18)/t11-/m0/s1
InChIKeyLEOMEBFFGLKECR-NSHDSACASA-N
XLogP-0.07
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone (CID 154763690) is (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone is C[C@H]1CN(CCc2cn[nH]n2)CCN1C(=O)c1cnn(C)c1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is LEOMEBFFGLKECR-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N7O/c1-11-9-20(4-3-13-8-15-18-17-13)5-6-21(11)14(22)12-7-16-19(2)10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,17,18)/t11-/m0/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone?
(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 303.37 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 154763690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).