2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C22H31N5O2 — CID 42285756

IUPAC2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H31N5O2/c1-17(9-10-19-7-5-4-6-8-19)23-21(28)16-27-18(2)15-20(24-27)22(29)26-13-11-25(3)12-14-26/h4-8,15,17H,9-14,16H2,1-3H3,(H,23,28)/t17-/m1/s1
InChIKeyKAFVGVVWXYACQS-QGZVFWFLSA-N
MW397.52 g/mol
LogP1.72
Rot. Bonds7

About 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 42285756) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID42285756
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H31N5O2/c1-17(9-10-19-7-5-4-6-8-19)23-21(28)16-27-18(2)15-20(24-27)22(29)26-13-11-25(3)12-14-26/h4-8,15,17H,9-14,16H2,1-3H3,(H,23,28)/t17-/m1/s1
InChIKeyKAFVGVVWXYACQS-QGZVFWFLSA-N
XLogP1.72
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 42285756) is 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)N[C@H](C)CCc1ccccc1.
What is the InChIKey of 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is KAFVGVVWXYACQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17(9-10-19-7-5-4-6-8-19)23-21(28)16-27-18(2)15-20(24-27)22(29)26-13-11-25(3)12-14-26/h4-8,15,17H,9-14,16H2,1-3H3,(H,23,28)/t17-/m1/s1.
What are the key properties of 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 42285756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).