1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one

C28H45N5O2S — CID 42725736

IUPAC1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)N1CCN(C(=O)c2cnn(-c3nc(C(C)(C)C)cs3)c2CCC)CC1C
InChIInChI=1S/C28H45N5O2S/c1-7-9-10-11-12-13-15-25(34)32-17-16-31(19-21(32)3)26(35)22-18-29-33(23(22)14-8-2)27-30-24(20-36-27)28(4,5)6/h18,20-21H,7-17,19H2,1-6H3
InChIKeyQXNOWGJYUIJRFN-UHFFFAOYSA-N
MW515.77 g/mol
LogP6.00
Rot. Bonds11

About 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one

1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one (PubChem CID 42725736) has the molecular formula C28H45N5O2S and a molecular weight of 515.77 g/mol. Its IUPAC name is 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one
PubChem CID42725736
Molecular FormulaC28H45N5O2S
Molecular Weight515.77 g/mol
Exact Mass515.33
IUPAC Name1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)N1CCN(C(=O)c2cnn(-c3nc(C(C)(C)C)cs3)c2CCC)CC1C
InChIInChI=1S/C28H45N5O2S/c1-7-9-10-11-12-13-15-25(34)32-17-16-31(19-21(32)3)26(35)22-18-29-33(23(22)14-8-2)27-30-24(20-36-27)28(4,5)6/h18,20-21H,7-17,19H2,1-6H3
InChIKeyQXNOWGJYUIJRFN-UHFFFAOYSA-N
XLogP6.00
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.77
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one?
The IUPAC name of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one (CID 42725736) is 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one.
What is the SMILES notation for 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one?
The canonical SMILES for 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one is CCCCCCCCC(=O)N1CCN(C(=O)c2cnn(-c3nc(C(C)(C)C)cs3)c2CCC)CC1C.
What is the InChIKey of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one?
The InChIKey is QXNOWGJYUIJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O2S/c1-7-9-10-11-12-13-15-25(34)32-17-16-31(19-21(32)3)26(35)22-18-29-33(23(22)14-8-2)27-30-24(20-36-27)28(4,5)6/h18,20-21H,7-17,19H2,1-6H3.
What are the key properties of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one?
1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one has a molecular weight of 515.77 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-propylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]nonan-1-one is sourced from PubChem (CID 42725736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).