(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

C21H28N4O — CID 47023331

IUPAC(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-15(2)17-5-3-16(4-6-17)14-24-9-11-25(12-10-24)21(26)20-13-19(22-23-20)18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,22,23)
InChIKeyVUNVHXBSWZZKBG-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.37
Rot. Bonds5

About (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 47023331) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID47023331
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-15(2)17-5-3-16(4-6-17)14-24-9-11-25(12-10-24)21(26)20-13-19(22-23-20)18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,22,23)
InChIKeyVUNVHXBSWZZKBG-UHFFFAOYSA-N
XLogP3.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (CID 47023331) is (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is CC(C)c1ccc(CN2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)cc1.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is VUNVHXBSWZZKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15(2)17-5-3-16(4-6-17)14-24-9-11-25(12-10-24)21(26)20-13-19(22-23-20)18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,22,23).
What are the key properties of (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 47023331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).