[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone

C22H34N6O — CID 126771221

IUPAC[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3cnn(C(C)(C)C)c3)CC2)cnn1C1CCCC1
InChIInChI=1S/C22H34N6O/c1-17-20(14-24-28(17)19-7-5-6-8-19)21(29)26-11-9-25(10-12-26)15-18-13-23-27(16-18)22(2,3)4/h13-14,16,19H,5-12,15H2,1-4H3
InChIKeySFUALEVOYFPAJY-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.22
Rot. Bonds4

About [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone

[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone (PubChem CID 126771221) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone
PubChem CID126771221
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3cnn(C(C)(C)C)c3)CC2)cnn1C1CCCC1
InChIInChI=1S/C22H34N6O/c1-17-20(14-24-28(17)19-7-5-6-8-19)21(29)26-11-9-25(10-12-26)15-18-13-23-27(16-18)22(2,3)4/h13-14,16,19H,5-12,15H2,1-4H3
InChIKeySFUALEVOYFPAJY-UHFFFAOYSA-N
XLogP3.22
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone (CID 126771221) is [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCN(Cc3cnn(C(C)(C)C)c3)CC2)cnn1C1CCCC1.
What is the InChIKey of [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is SFUALEVOYFPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-17-20(14-24-28(17)19-7-5-6-8-19)21(29)26-11-9-25(10-12-26)15-18-13-23-27(16-18)22(2,3)4/h13-14,16,19H,5-12,15H2,1-4H3.
What are the key properties of [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone?
[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 398.56 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-cyclopentyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 126771221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).