(2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone

C14H21N7O — CID 121498018

IUPAC(2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)n1nccc1C(=O)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C14H21N7O/c1-11(2)21-12(3-4-17-21)14(22)20-7-5-19(6-8-20)9-13-15-10-16-18-13/h3-4,10-11H,5-9H2,1-2H3,(H,15,16,18)
InChIKeyXUIQARMOPFFWPF-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.54
Rot. Bonds4

About (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone

(2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 121498018) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID121498018
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name(2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)n1nccc1C(=O)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C14H21N7O/c1-11(2)21-12(3-4-17-21)14(22)20-7-5-19(6-8-20)9-13-15-10-16-18-13/h3-4,10-11H,5-9H2,1-2H3,(H,15,16,18)
InChIKeyXUIQARMOPFFWPF-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone (CID 121498018) is (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone is CC(C)n1nccc1C(=O)N1CCN(Cc2ncn[nH]2)CC1.
What is the InChIKey of (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XUIQARMOPFFWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-11(2)21-12(3-4-17-21)14(22)20-7-5-19(6-8-20)9-13-15-10-16-18-13/h3-4,10-11H,5-9H2,1-2H3,(H,15,16,18).
What are the key properties of (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
(2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 303.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylpyrazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 121498018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).