3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one

C21H28N4O2 — CID 141376557

IUPAC3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one
SMILESCc1cn[nH]c1C1(C(C)(C)C)Cc2ccc(N3CCNCC3)cc2OC1=O
InChIInChI=1S/C21H28N4O2/c1-14-13-23-24-18(14)21(20(2,3)4)12-15-5-6-16(11-17(15)27-19(21)26)25-9-7-22-8-10-25/h5-6,11,13,22H,7-10,12H2,1-4H3,(H,23,24)
InChIKeyPDLGKFJZUAQYQH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.57
Rot. Bonds2

About 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one

3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one (PubChem CID 141376557) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one.

Molecular Properties

Compound Name3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one
PubChem CID141376557
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one
SMILESCc1cn[nH]c1C1(C(C)(C)C)Cc2ccc(N3CCNCC3)cc2OC1=O
InChIInChI=1S/C21H28N4O2/c1-14-13-23-24-18(14)21(20(2,3)4)12-15-5-6-16(11-17(15)27-19(21)26)25-9-7-22-8-10-25/h5-6,11,13,22H,7-10,12H2,1-4H3,(H,23,24)
InChIKeyPDLGKFJZUAQYQH-UHFFFAOYSA-N
XLogP2.57
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
CID 141376481
3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376463
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
2,2-diethyl-7-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82177387
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
CID 20785253
1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine
CID 175818240
N,N,2-trimethyl-5-piperazin-1-ylaniline
CID 115378435
2-methyl-6-piperazin-1-ylquinoxaline
CID 117275288
2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one
CID 116995017
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one?
The IUPAC name of 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one (CID 141376557) is 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one.
What is the SMILES notation for 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one?
The canonical SMILES for 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one is Cc1cn[nH]c1C1(C(C)(C)C)Cc2ccc(N3CCNCC3)cc2OC1=O.
What is the InChIKey of 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one?
The InChIKey is PDLGKFJZUAQYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-13-23-24-18(14)21(20(2,3)4)12-15-5-6-16(11-17(15)27-19(21)26)25-9-7-22-8-10-25/h5-6,11,13,22H,7-10,12H2,1-4H3,(H,23,24).
What are the key properties of 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one?
3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one is sourced from PubChem (CID 141376557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).