(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

C24H27N5O2 — CID 53087727

IUPAC(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)19-6-4-18(5-7-19)22(30)28-12-14-29(15-13-28)23(31)21-16-20(26-27-21)17-8-10-25-11-9-17/h4-11,16H,12-15H2,1-3H3,(H,26,27)
InChIKeyLNHMSLWBHJZZKC-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.37
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 53087727) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID53087727
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)19-6-4-18(5-7-19)22(30)28-12-14-29(15-13-28)23(31)21-16-20(26-27-21)17-8-10-25-11-9-17/h4-11,16H,12-15H2,1-3H3,(H,26,27)
InChIKeyLNHMSLWBHJZZKC-UHFFFAOYSA-N
XLogP3.37
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (CID 53087727) is (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is LNHMSLWBHJZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24(2,3)19-6-4-18(5-7-19)22(30)28-12-14-29(15-13-28)23(31)21-16-20(26-27-21)17-8-10-25-11-9-17/h4-11,16H,12-15H2,1-3H3,(H,26,27).
What are the key properties of (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53087727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).